CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188447_s0_t1 (2530427)

Formula C₅₀H₆₁N₁₁O₈

MW 944.1

InChIKey XFJICVATRXLPHX-LXSOIUSUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 130

Number_Heavy_Atoms 69

Number_Rings 9

Number_Bonds 138

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 19

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 6.13

logP 5.4024

PSA 225.89

MR 269.364

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.6175

PM7_Total_Energy_ev -11358.8875

PM7_Electronic_Energy_ev -161923.06797

PM7_Dipole_Debye 43.52654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.851

PM7_LUMO_Energy_ev -8.642

PM7_COSMO_Area_square_ang 845.89

PM7_COSMO_Volue_cubic_ang 1122.32

PM7_Electron_Affinity_ev 8.642

PM7_Ionization_Energy_ev 11.851

PM7_Energy_Gap_ev 3.209

PM7_Global_Hardness_ev 1.6045

PM7_Global_Softness_ev 0.6232471174820816

PM7_Chemical_Potential_ev -10.2465

PM7_Electronigativity_ev 10.2465

PM7_Back_Donation_Energy_ev -0.401125

PM7_Electrophilicity_ev 32.717594967279524

OPENEYE_Name 4-[[5-(cyclohexylmethyl)-4-ethyl-1-methyl-2~{H}-[1,2,4]triazolo[4,3-f]pteridine-5,10-diium-7-yl]amino]-~{N}-[1-[7-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyheptanoyl]-4-piperidyl]-3-methoxy-benzamide

SMILES c1cc2c(c(c1)OCCCCCCC(=O)N3CCC(CC3)NC(=O)c4ccc(c(c4)OC)Nc5ncc6c(n5)[n+](c(c7[n+]6c([nH]n7)C)CC)CC8CCCCC8)C(=O)N(C2=O)C9C(=O)NC(=O)CC9

Canonical_SMILES COc1cc(ccc1Nc1ncc2c(n1)[n+](CC1CCCCC1)c(c1[n+]2c(C)[nH]n1)CC)C(=O)N[C@@H]1CCN(CC1)C(=O)CCCCCCOc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C50H59N11O8/c1-4-36-45-57-56-30(2)60(45)38-28-51-50(55-44(38)59(36)29-31-13-8-7-9-14-31)53-35-19-18-32(27-40(35)68-3)46(64)52-33-22-24-58(25-23-33)42(63)17-10-5-6-11-26-69-39-16-12-15-34-43(39)49(67)61(48(34)66)37-20-21-41(62)54-47(37)65/h12,15-16,18-19,27-28,31,33,37H,4-11,13-14,17,20-26,29H2,1-3H3,(H2-,51,52,53,54,55,57,62,64,65)/p+2/fC50H61N11O8/h52-54,56H/q+2

InChI_3D 1S/C50H59N11O8/c1-4-36-45-57-56-30(2)60(45)38-28-51-50(55-44(38)59(36)29-31-13-8-7-9-14-31)53-35-19-18-32(27-40(35)68-3)46(64)52-33-22-24-58(25-23-33)42(63)17-10-5-6-11-26-69-39-16-12-15-34-43(39)49(67)61(48(34)66)37-20-21-41(62)54-47(37)65/h12,15-16,18-19,27-28,31,33,37H,4-11,13-14,17,20-26,29H2,1-3H3,(H2-,51,52,53,54,55,57,62,64,65)/p+2/t37-/m0/s1

AuxInfo 1/6/N:41,40,42,44,47,48,27,28,29,46,49,1,30,31,2,5,43,3,4,26,25,32,33,34,35,50,6,7,45,22,38,10,39,8,12,36,37,11,13,14,20,24,9,15,19,23,21,17,18,16,51,61,60,55,52,54,53,58,56,59,57,64,67,66,65,62,63,68,69/E:(8,9)(13,14)(22,23)(24,25)/F:m/E:m/CRV:59+1,62-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d8;s3d6;d7;s4;d5s9;s6d12;s11;;s8;s9;;;;;s10;;s20;s25;;s27;s27;s28;s29;;;s32;s33;s19;s21s26;s30s31;s32s33;s22;;;s24;s36s41;s38;s43;s46;s47;s48;s49;s7d16;d15s16;d19;s22s53;s20s21;s15d36s45;s17s18s37;s24s34s35;s11s19d22;s12s16;s23s39;d17;d18;d20;d21;d23;d24;s14s42;s13s50;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s54;s55;s60;s61;/rC:-9.8281,-6.5574,0;-10.1697,-7.5032,0;-2.5972,1.5016,0;-1.7305,1.0027,0;-10.472,-5.7847,0;-3.467,.0002,0;.8679,1.5134,0;-11.1617,-7.6687,0;-11.8064,-6.8951,0;-3.4655,1.0054,0;1.7358,1.0056,0;-1.732,-.0025,0;-11.4575,-5.9579,0;-2.6003,-.5088,0;1.7371,0,0;;-11.6984,-8.5208,0;-12.7415,-7.2691,0;3.4726,1.0054,0;-14.3729,-11.3681,0;-14.964,-9.7369,0;2.814,2.4976,0;-4.33,1.508,0;-9.6772,1.379,0;-13.4278,-11.0256,0;-13.2557,-10.0405,0;1.308,-4.7863,0;.9652,-3.8468,0;2.292,-4.9648,0;1.6129,-3.0781,0;2.9397,-4.1961,0;-7.348,2.6605,0;-7.0535,.9507,0;-8.3386,2.4899,0;-8.0441,.7801,0;3.4748,.0022,0;-14.019,-9.3945,0;2.6035,-3.2489,0;-6.7105,1.8901,0;2.1472,3.2429,0;5.2072,-.9972,0;-3.4686,-2.0075,0;-10.0229,.4407,0;4.341,-.4975,0;2.6037,-1.4989,0;-10.3686,-.4976,0;-10.7144,-1.436,0;-11.0601,-2.3743,0;-11.4058,-3.3126,0;-11.7516,-4.251,0;0,1.0056,0;.8679,-.4978,0;4.224,1.6775,0;3.817,2.5999,0;-15.1458,-10.7255,0;2.6038,-.4989,0;-12.6747,-8.274,0;-8.6917,1.5488,0;2.6012,1.5124,0;-.8653,-.5012,0;-5.1976,1.0106,0;-11.3269,-9.4493,0;-13.5877,-6.7363,0;-14.545,-12.3532,0;-15.7273,-9.0908,0;-4.3271,2.508,0;-10.3169,2.1476,0;-2.6019,-1.5088,0;-12.0973,-5.1893,0;-9.3356,-6.4708,0;-9.8496,-7.8873,0;-2.5965,2.0016,0;-1.2975,1.2527,0;-10.3,-5.3152,0;-3.9012,-.2479,0;.8679,2.0134,0;-12.9278,-11.0254,0;-13.3412,-11.5181,0;-13.0046,-9.6081,0;-12.7859,-10.2118,0;1.3065,-5.2863,0;.8155,-4.8725,0;.5322,-4.0967,0;.6442,-3.4634,0;2.7242,-5.2161,0;2.1191,-5.434,0;1.18,-2.8281,0;1.7831,-2.608,0;3.3742,-3.9488,0;3.2595,-4.5805,0;-6.9136,2.908,0;-7.5167,3.1312,0;-7.055,.4507,0;-6.5613,.8629,0;-8.3357,2.9899,0;-8.8303,2.5806,0;-8.4771,.5301,0;-7.874,.3099,0;-14.2679,-8.9609,0;3.0962,-3.1641,0;-6.3872,2.2715,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;5.457,-.5641,0;5.6403,-1.2471,0;4.9573,-1.4303,0;-3.718,-1.5741,0;-3.2193,-2.4409,0;-3.902,-2.2568,0;-10.4921,.6136,0;-9.5537,.2678,0;4.5908,-.0644,0;4.0911,-.9306,0;2.1037,-1.4988,0;3.1037,-1.499,0;-10.8378,-.3248,0;-9.8995,-.6705,0;-11.1835,-1.2631,0;-10.2452,-1.6088,0;-11.5293,-2.2014,0;-10.5909,-2.5472,0;-11.875,-3.1398,0;-10.9367,-3.4855,0;-12.2207,-4.0781,0;-11.2824,-4.4238,0;4.0684,3.0321,0;-15.6159,-10.8959,0;-.8646,-1.0012,0;-5.199,.5106,0;

Duplicates CHEMBL5188447_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.sdf

Formula	C₅₀H₆₁N₁₁O₈
MW	944.1
InChIKey	XFJICVATRXLPHX-LXSOIUSUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	130
Number_Heavy_Atoms	69
Number_Rings	9
Number_Bonds	138
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	19
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	6.13
logP	5.4024
PSA	225.89
MR	269.364
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.6175
PM7_Total_Energy_ev	-11358.8875
PM7_Electronic_Energy_ev	-161923.06797
PM7_Dipole_Debye	43.52654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.851
PM7_LUMO_Energy_ev	-8.642
PM7_COSMO_Area_square_ang	845.89
PM7_COSMO_Volue_cubic_ang	1122.32
PM7_Electron_Affinity_ev	8.642
PM7_Ionization_Energy_ev	11.851
PM7_Energy_Gap_ev	3.209
PM7_Global_Hardness_ev	1.6045
PM7_Global_Softness_ev	0.6232471174820816
PM7_Chemical_Potential_ev	-10.2465
PM7_Electronigativity_ev	10.2465
PM7_Back_Donation_Energy_ev	-0.401125
PM7_Electrophilicity_ev	32.717594967279524
OPENEYE_Name	4-[[5-(cyclohexylmethyl)-4-ethyl-1-methyl-2~{H}-[1,2,4]triazolo[4,3-f]pteridine-5,10-diium-7-yl]amino]-~{N}-[1-[7-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyheptanoyl]-4-piperidyl]-3-methoxy-benzamide
SMILES	c1cc2c(c(c1)OCCCCCCC(=O)N3CCC(CC3)NC(=O)c4ccc(c(c4)OC)Nc5ncc6c(n5)[n+](c(c7[n+]6c([nH]n7)C)CC)CC8CCCCC8)C(=O)N(C2=O)C9C(=O)NC(=O)CC9
Canonical_SMILES	COc1cc(ccc1Nc1ncc2c(n1)[n+](CC1CCCCC1)c(c1[n+]2c(C)[nH]n1)CC)C(=O)N[C@@H]1CCN(CC1)C(=O)CCCCCCOc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C50H59N11O8/c1-4-36-45-57-56-30(2)60(45)38-28-51-50(55-44(38)59(36)29-31-13-8-7-9-14-31)53-35-19-18-32(27-40(35)68-3)46(64)52-33-22-24-58(25-23-33)42(63)17-10-5-6-11-26-69-39-16-12-15-34-43(39)49(67)61(48(34)66)37-20-21-41(62)54-47(37)65/h12,15-16,18-19,27-28,31,33,37H,4-11,13-14,17,20-26,29H2,1-3H3,(H2-,51,52,53,54,55,57,62,64,65)/p+2/fC50H61N11O8/h52-54,56H/q+2
InChI_3D	1S/C50H59N11O8/c1-4-36-45-57-56-30(2)60(45)38-28-51-50(55-44(38)59(36)29-31-13-8-7-9-14-31)53-35-19-18-32(27-40(35)68-3)46(64)52-33-22-24-58(25-23-33)42(63)17-10-5-6-11-26-69-39-16-12-15-34-43(39)49(67)61(48(34)66)37-20-21-41(62)54-47(37)65/h12,15-16,18-19,27-28,31,33,37H,4-11,13-14,17,20-26,29H2,1-3H3,(H2-,51,52,53,54,55,57,62,64,65)/p+2/t37-/m0/s1
AuxInfo	1/6/N:41,40,42,44,47,48,27,28,29,46,49,1,30,31,2,5,43,3,4,26,25,32,33,34,35,50,6,7,45,22,38,10,39,8,12,36,37,11,13,14,20,24,9,15,19,23,21,17,18,16,51,61,60,55,52,54,53,58,56,59,57,64,67,66,65,62,63,68,69/E:(8,9)(13,14)(22,23)(24,25)/F:m/E:m/CRV:59+1,62-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d8;s3d6;d7;s4;d5s9;s6d12;s11;;s8;s9;;;;;s10;;s20;s25;;s27;s27;s28;s29;;;s32;s33;s19;s21s26;s30s31;s32s33;s22;;;s24;s36s41;s38;s43;s46;s47;s48;s49;s7d16;d15s16;d19;s22s53;s20s21;s15d36s45;s17s18s37;s24s34s35;s11s19d22;s12s16;s23s39;d17;d18;d20;d21;d23;d24;s14s42;s13s50;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s54;s55;s60;s61;/rC:-9.8281,-6.5574,0;-10.1697,-7.5032,0;-2.5972,1.5016,0;-1.7305,1.0027,0;-10.472,-5.7847,0;-3.467,.0002,0;.8679,1.5134,0;-11.1617,-7.6687,0;-11.8064,-6.8951,0;-3.4655,1.0054,0;1.7358,1.0056,0;-1.732,-.0025,0;-11.4575,-5.9579,0;-2.6003,-.5088,0;1.7371,0,0;;-11.6984,-8.5208,0;-12.7415,-7.2691,0;3.4726,1.0054,0;-14.3729,-11.3681,0;-14.964,-9.7369,0;2.814,2.4976,0;-4.33,1.508,0;-9.6772,1.379,0;-13.4278,-11.0256,0;-13.2557,-10.0405,0;1.308,-4.7863,0;.9652,-3.8468,0;2.292,-4.9648,0;1.6129,-3.0781,0;2.9397,-4.1961,0;-7.348,2.6605,0;-7.0535,.9507,0;-8.3386,2.4899,0;-8.0441,.7801,0;3.4748,.0022,0;-14.019,-9.3945,0;2.6035,-3.2489,0;-6.7105,1.8901,0;2.1472,3.2429,0;5.2072,-.9972,0;-3.4686,-2.0075,0;-10.0229,.4407,0;4.341,-.4975,0;2.6037,-1.4989,0;-10.3686,-.4976,0;-10.7144,-1.436,0;-11.0601,-2.3743,0;-11.4058,-3.3126,0;-11.7516,-4.251,0;0,1.0056,0;.8679,-.4978,0;4.224,1.6775,0;3.817,2.5999,0;-15.1458,-10.7255,0;2.6038,-.4989,0;-12.6747,-8.274,0;-8.6917,1.5488,0;2.6012,1.5124,0;-.8653,-.5012,0;-5.1976,1.0106,0;-11.3269,-9.4493,0;-13.5877,-6.7363,0;-14.545,-12.3532,0;-15.7273,-9.0908,0;-4.3271,2.508,0;-10.3169,2.1476,0;-2.6019,-1.5088,0;-12.0973,-5.1893,0;-9.3356,-6.4708,0;-9.8496,-7.8873,0;-2.5965,2.0016,0;-1.2975,1.2527,0;-10.3,-5.3152,0;-3.9012,-.2479,0;.8679,2.0134,0;-12.9278,-11.0254,0;-13.3412,-11.5181,0;-13.0046,-9.6081,0;-12.7859,-10.2118,0;1.3065,-5.2863,0;.8155,-4.8725,0;.5322,-4.0967,0;.6442,-3.4634,0;2.7242,-5.2161,0;2.1191,-5.434,0;1.18,-2.8281,0;1.7831,-2.608,0;3.3742,-3.9488,0;3.2595,-4.5805,0;-6.9136,2.908,0;-7.5167,3.1312,0;-7.055,.4507,0;-6.5613,.8629,0;-8.3357,2.9899,0;-8.8303,2.5806,0;-8.4771,.5301,0;-7.874,.3099,0;-14.2679,-8.9609,0;3.0962,-3.1641,0;-6.3872,2.2715,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;5.457,-.5641,0;5.6403,-1.2471,0;4.9573,-1.4303,0;-3.718,-1.5741,0;-3.2193,-2.4409,0;-3.902,-2.2568,0;-10.4921,.6136,0;-9.5537,.2678,0;4.5908,-.0644,0;4.0911,-.9306,0;2.1037,-1.4988,0;3.1037,-1.499,0;-10.8378,-.3248,0;-9.8995,-.6705,0;-11.1835,-1.2631,0;-10.2452,-1.6088,0;-11.5293,-2.2014,0;-10.5909,-2.5472,0;-11.875,-3.1398,0;-10.9367,-3.4855,0;-12.2207,-4.0781,0;-11.2824,-4.4238,0;4.0684,3.0321,0;-15.6159,-10.8959,0;-.8646,-1.0012,0;-5.199,.5106,0;
Duplicates	CHEMBL5188447_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188447_s0_t1.sdf