CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195994_p7 (2538751)

Formula C₄₀H₅₄N₁₁O₃

MW 736.94

InChIKey DKOARXVNXMUKPL-JLUIAOPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.84

logP 6.7022

PSA 144.1

MR 216.815

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.47905

PM7_Total_Energy_ev -8566.1749

PM7_Electronic_Energy_ev -100681.44291

PM7_Dipole_Debye 37.21006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -4.251

PM7_COSMO_Area_square_ang 752.67

PM7_COSMO_Volue_cubic_ang 906.81

PM7_Electron_Affinity_ev 4.251

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 5.327

PM7_Global_Hardness_ev 2.6635

PM7_Global_Softness_ev 0.3754458419373005

PM7_Chemical_Potential_ev -6.9145

PM7_Electronigativity_ev 6.9145

PM7_Back_Donation_Energy_ev -0.665875

PM7_Electrophilicity_ev 8.9750910925474

OPENEYE_Name 1-[5-~{tert}-butyl-2-[1-[2-(4-hydroxypiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-[(1~{R},2~{S})-2-methyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+]8CCC(CC8)O)C(C)(C)C

Canonical_SMILES O[C@@H]1CC[N@H+](CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C

InChI 1/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/p+1/fC40H54N11O3/h42-43,47H/q+1

InChI_3D 1S/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/p+1/t27-,33-,34+/m0/s1

AuxInfo 1/1/N:34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,33,10,32,18,8,9,30,31,11,13,12,19,14,40,41,51,50,43,44,42,49,45,48,47,46,53,52,54/E:(2,3,4)(16,17)(19,20)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;;;s21;s25;s26;s8s22;s9s23;s25s26;s24;s33;;;;;s38;s11s35s36s37;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s27s33;s28s29s39;s12s19;s19s30;d19;s32;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s50;s51;s53;s49;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;-4.873,-4.9537,0;-5.6323,-6.5137,0;2.3347,3.0188,0;-5.7768,-4.5137,0;-6.5361,-6.0737,0;-3.7129,1.3492,0;-1.732,1.0008,0;-4.8053,-5.9514,0;3.9848,2.4826,0;4.0236,1.4833,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.7284,-2.5579,0;-7.3228,-3.4719,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.6129,-5.0715,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-4.0908,-7.5489,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.3758,-5.0065,0;-4.735,-4.4731,0;-5.9255,-6.9187,0;-5.284,-6.8724,0;1.8937,3.2544,0;2.0253,2.626,0;-5.4824,-4.1096,0;-6.1229,-4.153,0;-7.0336,-6.0238,0;-6.6727,-6.5547,0;-4.0341,1.7324,0;-1.4104,.6179,0;-4.3202,-5.8306,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-7.7798,-3.6748,0;-6.8658,-3.2691,0;-6.3125,.3531,0;-4.5804,.3505,0;-3.5934,-7.6003,0;-7.0978,-5.1938,0;

Duplicates CHEMBL5195994_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.sdf

Formula	C₄₀H₅₄N₁₁O₃
MW	736.94
InChIKey	DKOARXVNXMUKPL-JLUIAOPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.84
logP	6.7022
PSA	144.1
MR	216.815
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.47905
PM7_Total_Energy_ev	-8566.1749
PM7_Electronic_Energy_ev	-100681.44291
PM7_Dipole_Debye	37.21006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-4.251
PM7_COSMO_Area_square_ang	752.67
PM7_COSMO_Volue_cubic_ang	906.81
PM7_Electron_Affinity_ev	4.251
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	5.327
PM7_Global_Hardness_ev	2.6635
PM7_Global_Softness_ev	0.3754458419373005
PM7_Chemical_Potential_ev	-6.9145
PM7_Electronigativity_ev	6.9145
PM7_Back_Donation_Energy_ev	-0.665875
PM7_Electrophilicity_ev	8.9750910925474
OPENEYE_Name	1-[5-~{tert}-butyl-2-[1-[2-(4-hydroxypiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-[(1~{R},2~{S})-2-methyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+]8CCC(CC8)O)C(C)(C)C
Canonical_SMILES	O[C@@H]1CC[N@H+](CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C
InChI	1/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/p+1/fC40H54N11O3/h42-43,47H/q+1
InChI_3D	1S/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/p+1/t27-,33-,34+/m0/s1
AuxInfo	1/1/N:34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,33,10,32,18,8,9,30,31,11,13,12,19,14,40,41,51,50,43,44,42,49,45,48,47,46,53,52,54/E:(2,3,4)(16,17)(19,20)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;;;s21;s25;s26;s8s22;s9s23;s25s26;s24;s33;;;;;s38;s11s35s36s37;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s27s33;s28s29s39;s12s19;s19s30;d19;s32;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s50;s51;s53;s49;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;-4.873,-4.9537,0;-5.6323,-6.5137,0;2.3347,3.0188,0;-5.7768,-4.5137,0;-6.5361,-6.0737,0;-3.7129,1.3492,0;-1.732,1.0008,0;-4.8053,-5.9514,0;3.9848,2.4826,0;4.0236,1.4833,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.7284,-2.5579,0;-7.3228,-3.4719,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.6129,-5.0715,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-4.0908,-7.5489,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.3758,-5.0065,0;-4.735,-4.4731,0;-5.9255,-6.9187,0;-5.284,-6.8724,0;1.8937,3.2544,0;2.0253,2.626,0;-5.4824,-4.1096,0;-6.1229,-4.153,0;-7.0336,-6.0238,0;-6.6727,-6.5547,0;-4.0341,1.7324,0;-1.4104,.6179,0;-4.3202,-5.8306,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-7.7798,-3.6748,0;-6.8658,-3.2691,0;-6.3125,.3531,0;-4.5804,.3505,0;-3.5934,-7.6003,0;-7.0978,-5.1938,0;
Duplicates	CHEMBL5195994_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195994_p7.sdf