CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189384_s0_p7 (2531452)

Formula C₄₅H₄₆N₇O₈

MW 812.9

InChIKey YOEOERREDNBZKJ-KGUGEKDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.62

logP 4.8522

PSA 197.37

MR 234.456

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.21425

PM7_Total_Energy_ev -9805.782

PM7_Electronic_Energy_ev -133004.80723

PM7_Dipole_Debye 15.09127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -5.969

PM7_COSMO_Area_square_ang 635.58

PM7_COSMO_Volue_cubic_ang 978.87

PM7_Electron_Affinity_ev 5.969

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 4.546

PM7_Global_Hardness_ev 2.273

PM7_Global_Softness_ev 0.43994720633523976

PM7_Chemical_Potential_ev -8.242

PM7_Electronigativity_ev 8.242

PM7_Back_Donation_Energy_ev -0.56825

PM7_Electrophilicity_ev 14.942930928288606

OPENEYE_Name ~{N}-[7-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylamino]-7-oxo-heptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide

SMILES c1ccc(cc1)Oc2ccccc2C3=C4C=C(N=C4C(=O)[N+](=C3)C)C(=O)NCCCCCCC(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C(NCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCCCNC(=O)C1=Cc2c(=N1)c(=O)n(cc2c1ccccc1Oc1ccccc1)C

InChI 1/C45H45N7O8/c1-51-27-32(29-16-8-9-19-36(29)60-28-14-5-4-6-15-28)31-26-34(49-40(31)45(51)59)41(55)48-25-10-3-2-7-20-37(53)47-24-12-11-23-46-33-18-13-17-30-39(33)44(58)52(43(30)57)35-21-22-38(54)50-42(35)56/h4-6,8-9,13-19,26-27,35H,2-3,7,10-12,20-25H2,1H3,(H3-,46,47,48,50,53,54,55,56,58)/p+1/fC45H46N7O8/h46-48,50H/q+1

InChI_3D 1S/C45H46N7O8/c1-51-27-32(29-16-8-9-19-36(29)60-28-14-5-4-6-15-28)31-26-34(49-40(31)45(51)59)41(55)48-25-10-3-2-7-20-37(53)47-24-12-11-23-46-33-18-13-17-30-39(33)44(58)52(43(30)57)35-21-22-38(54)50-42(35)56/h4-6,8-9,13-19,26-27,35,46H,2-3,7,10-12,20-25H2,1H3,(H,47,53)(H,48,55)(H,50,54,56)/t35-/m1/s1

AuxInfo 1/6/N:35,38,39,1,3,4,37,2,5,40,41,42,6,10,11,7,8,9,12,36,33,32,43,45,44,19,20,17,14,13,24,21,16,25,34,18,31,28,15,26,30,29,22,23,27,50,52,51,48,46,49,47,59,56,58,57,53,54,55,60/E:(5,6)(14,15)/F:m/E:m/CRV:51+1,54-1/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;s8;d7;d13;d9s15;d10s11;d12s14;;;s14s20;s13;s15;s19d21;d19;s24;s26;;;s25;;s28;s32;s29s33;;s31;s36;s37;s38;s39;;s41;s41;s40;s42;s28s29;s22s23s34;s25d26;d20s27s35;s16s43;s30s44;s31s45;d22;d23;d27;d28;d29;d30;d31;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s50;s51;s52;/rC:-20.4939,-8.3145,0;-15.2191,-5.7262,0;-19.9934,-7.4488,0;-19.9996,-9.1837,0;-16.2191,-5.7197,0;;-14.7196,-6.5926,0;.868,.5079,0;0,-1.0058,0;-18.9882,-7.4523,0;-18.9944,-9.1873,0;-16.7248,-6.5885,0;1.736,0,0;-15.2253,-7.4613,0;1.736,-1.0071,0;.868,-1.5037,0;-18.4836,-8.3217,0;-16.2305,-7.4637,0;-13.0458,-7.5863,0;-15.2242,-9.2012,0;-14.7259,-8.3277,0;2.6938,.311,0;2.6938,-1.3184,0;-13.7202,-8.3342,0;-12.126,-7.9964,0;-13.2172,-9.2066,0;-13.7212,-10.0704,0;6.5712,.7861,0;5.9811,-.8454,0;-11.2597,-7.4969,0;-4.3298,-4.5008,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-15.2211,-10.939,0;-5.1962,-5.0003,0;-6.0625,-5.4998,0;-6.9288,-5.9993,0;-7.7951,-6.4988,0;-8.6614,-6.9983,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-9.5277,-7.4978,0;-2.5978,-4.5017,0;6.7536,-.2023,0;3.2858,-.5036,0;-12.232,-8.9979,0;-14.7218,-10.0726,0;.8674,-2.5037,0;-10.394,-7.9974,0;-3.4641,-5.0013,0;3.0029,1.262,0;3.0028,-2.2695,0;-13.2222,-10.937,0;7.3341,1.4327,0;6.1538,-1.8304,0;-11.2592,-6.4969,0;-4.3293,-3.5008,0;-16.7336,-8.3279,0;-20.9939,-8.3127,0;-14.9675,-5.2941,0;-20.2424,-7.0152,0;-20.2517,-9.6155,0;-16.4669,-5.2855,0;-.4337,.2487,0;-14.2196,-6.5937,0;.868,1.0079,0;-.4327,-1.2564,0;-18.7379,-7.0195,0;-18.7472,-9.622,0;-17.2248,-6.5852,0;-13.1494,-7.0972,0;-15.7242,-9.2024,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-14.7879,-11.1887,0;-15.6544,-10.6893,0;-15.4708,-11.3722,0;-5.4459,-4.5671,0;-4.9464,-5.4334,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-7.1785,-5.5662,0;-6.679,-6.4325,0;-8.0448,-6.0657,0;-7.5453,-6.932,0;-8.9111,-6.5652,0;-8.4116,-7.4315,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-9.7774,-7.0647,0;-9.2779,-7.931,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-10.3943,-8.4974,0;-3.4644,-5.5013,0;

Duplicates CHEMBL5189384_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.sdf

Formula	C₄₅H₄₆N₇O₈
MW	812.9
InChIKey	YOEOERREDNBZKJ-KGUGEKDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.62
logP	4.8522
PSA	197.37
MR	234.456
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.21425
PM7_Total_Energy_ev	-9805.782
PM7_Electronic_Energy_ev	-133004.80723
PM7_Dipole_Debye	15.09127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-5.969
PM7_COSMO_Area_square_ang	635.58
PM7_COSMO_Volue_cubic_ang	978.87
PM7_Electron_Affinity_ev	5.969
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	4.546
PM7_Global_Hardness_ev	2.273
PM7_Global_Softness_ev	0.43994720633523976
PM7_Chemical_Potential_ev	-8.242
PM7_Electronigativity_ev	8.242
PM7_Back_Donation_Energy_ev	-0.56825
PM7_Electrophilicity_ev	14.942930928288606
OPENEYE_Name	~{N}-[7-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylamino]-7-oxo-heptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide
SMILES	c1ccc(cc1)Oc2ccccc2C3=C4C=C(N=C4C(=O)[N+](=C3)C)C(=O)NCCCCCCC(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C(NCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCCCNC(=O)C1=Cc2c(=N1)c(=O)n(cc2c1ccccc1Oc1ccccc1)C
InChI	1/C45H45N7O8/c1-51-27-32(29-16-8-9-19-36(29)60-28-14-5-4-6-15-28)31-26-34(49-40(31)45(51)59)41(55)48-25-10-3-2-7-20-37(53)47-24-12-11-23-46-33-18-13-17-30-39(33)44(58)52(43(30)57)35-21-22-38(54)50-42(35)56/h4-6,8-9,13-19,26-27,35H,2-3,7,10-12,20-25H2,1H3,(H3-,46,47,48,50,53,54,55,56,58)/p+1/fC45H46N7O8/h46-48,50H/q+1
InChI_3D	1S/C45H46N7O8/c1-51-27-32(29-16-8-9-19-36(29)60-28-14-5-4-6-15-28)31-26-34(49-40(31)45(51)59)41(55)48-25-10-3-2-7-20-37(53)47-24-12-11-23-46-33-18-13-17-30-39(33)44(58)52(43(30)57)35-21-22-38(54)50-42(35)56/h4-6,8-9,13-19,26-27,35,46H,2-3,7,10-12,20-25H2,1H3,(H,47,53)(H,48,55)(H,50,54,56)/t35-/m1/s1
AuxInfo	1/6/N:35,38,39,1,3,4,37,2,5,40,41,42,6,10,11,7,8,9,12,36,33,32,43,45,44,19,20,17,14,13,24,21,16,25,34,18,31,28,15,26,30,29,22,23,27,50,52,51,48,46,49,47,59,56,58,57,53,54,55,60/E:(5,6)(14,15)/F:m/E:m/CRV:51+1,54-1/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;s8;d7;d13;d9s15;d10s11;d12s14;;;s14s20;s13;s15;s19d21;d19;s24;s26;;;s25;;s28;s32;s29s33;;s31;s36;s37;s38;s39;;s41;s41;s40;s42;s28s29;s22s23s34;s25d26;d20s27s35;s16s43;s30s44;s31s45;d22;d23;d27;d28;d29;d30;d31;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s50;s51;s52;/rC:-20.4939,-8.3145,0;-15.2191,-5.7262,0;-19.9934,-7.4488,0;-19.9996,-9.1837,0;-16.2191,-5.7197,0;;-14.7196,-6.5926,0;.868,.5079,0;0,-1.0058,0;-18.9882,-7.4523,0;-18.9944,-9.1873,0;-16.7248,-6.5885,0;1.736,0,0;-15.2253,-7.4613,0;1.736,-1.0071,0;.868,-1.5037,0;-18.4836,-8.3217,0;-16.2305,-7.4637,0;-13.0458,-7.5863,0;-15.2242,-9.2012,0;-14.7259,-8.3277,0;2.6938,.311,0;2.6938,-1.3184,0;-13.7202,-8.3342,0;-12.126,-7.9964,0;-13.2172,-9.2066,0;-13.7212,-10.0704,0;6.5712,.7861,0;5.9811,-.8454,0;-11.2597,-7.4969,0;-4.3298,-4.5008,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-15.2211,-10.939,0;-5.1962,-5.0003,0;-6.0625,-5.4998,0;-6.9288,-5.9993,0;-7.7951,-6.4988,0;-8.6614,-6.9983,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-9.5277,-7.4978,0;-2.5978,-4.5017,0;6.7536,-.2023,0;3.2858,-.5036,0;-12.232,-8.9979,0;-14.7218,-10.0726,0;.8674,-2.5037,0;-10.394,-7.9974,0;-3.4641,-5.0013,0;3.0029,1.262,0;3.0028,-2.2695,0;-13.2222,-10.937,0;7.3341,1.4327,0;6.1538,-1.8304,0;-11.2592,-6.4969,0;-4.3293,-3.5008,0;-16.7336,-8.3279,0;-20.9939,-8.3127,0;-14.9675,-5.2941,0;-20.2424,-7.0152,0;-20.2517,-9.6155,0;-16.4669,-5.2855,0;-.4337,.2487,0;-14.2196,-6.5937,0;.868,1.0079,0;-.4327,-1.2564,0;-18.7379,-7.0195,0;-18.7472,-9.622,0;-17.2248,-6.5852,0;-13.1494,-7.0972,0;-15.7242,-9.2024,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-14.7879,-11.1887,0;-15.6544,-10.6893,0;-15.4708,-11.3722,0;-5.4459,-4.5671,0;-4.9464,-5.4334,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-7.1785,-5.5662,0;-6.679,-6.4325,0;-8.0448,-6.0657,0;-7.5453,-6.932,0;-8.9111,-6.5652,0;-8.4116,-7.4315,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-9.7774,-7.0647,0;-9.2779,-7.931,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-10.3943,-8.4974,0;-3.4644,-5.5013,0;
Duplicates	CHEMBL5189384_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189384_s0_p7.sdf