CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195799_p0_t1 (2538531)

Formula C₃₁H₃₁N₄O

MW 475.61

InChIKey KBQOKZIESBPEFE-NIBUHORGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 6.77298

PSA 84.83

MR 147.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.69179

PM7_Total_Energy_ev -5258.31983

PM7_Electronic_Energy_ev -52942.21683

PM7_Dipole_Debye 9.74581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -4.335

PM7_COSMO_Area_square_ang 479.75

PM7_COSMO_Volue_cubic_ang 599.09

PM7_Electron_Affinity_ev 4.335

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -7.926

PM7_Electronigativity_ev 7.926

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 8.74707268170426

OPENEYE_Name (~{Z})-[(1-benzyl-3-cyano-4,5-diphenyl-pyrrol-2-yl)amino]methylene-(4-hydroxycyclohexyl)ammonium

SMILES C(#N)c1c(c(n(c1NC=[NH+]C2CCC(CC2)O)Cc3ccccc3)c4ccccc4)c5ccccc5

Canonical_SMILES N#Cc1c(N/C=[NH][C@@H]2CC[C@@H](CC2)O)n(c(c1c1ccccc1)c1ccccc1)Cc1ccccc1

InChI 1/C31H30N4O/c32-20-28-29(24-12-6-2-7-13-24)30(25-14-8-3-9-15-25)35(21-23-10-4-1-5-11-23)31(28)34-22-33-26-16-18-27(36)19-17-26/h1-15,22,26-27,36H,16-19,21H2,(H,33,34)/p+1/fC31H31N4O/h33-34H/q+1

InChI_3D 1S/C31H31N4O/c32-20-28-29(24-12-6-2-7-13-24)30(25-14-8-3-9-15-25)35(21-23-10-4-1-5-11-23)31(28)34-22-33-26-16-18-27(36)19-17-26/h1-15,22,26-27,33-34,36H,16-19,21H2/b33-22-/t26-,27+

AuxInfo 1/1/N:4,2,3,9,10,5,6,7,8,15,16,11,12,13,14,25,26,27,28,1,31,24,21,18,19,29,30,17,20,22,23,32,35,34,33,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s1;d11s12;d13s14;s17s18;d15s16;s19d20;d17;;;;s25;s26;s25s26;s27s28;s21;t1;s22s23s31;s23s24;w24s29;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s34;s35;s36;/rC:-.5888,-.8082,0;3.2081,-3.0449,0;4.1777,1.8781,0;.4947,5.553,0;2.2138,-3.1511,0;3.6186,-2.133,0;3.9712,.8996,0;3.4374,2.5504,0;1.3629,5.0568,0;-.3721,5.0542,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.0148,.5903,0;2.4809,2.2411,0;1.3645,4.0516,0;-.3705,4.049,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;.4977,3.5426,0;1.3133,.9518,0;-.3065,.9518,0;-2.0006,.591,0;-4.7175,-1.1569,0;-4.7804,.577,0;-5.722,-1.1933,0;-5.7849,.5405,0;-4.2518,-.2719,0;-6.2608,-.3448,0;.4993,2.5426,0;-1.1777,-1.6165,0;.5008,1.5426,0;-1.2577,1.2604,0;-2.9517,.8996,0;-7.5574,-1.5202,0;3.5015,-3.4498,0;4.6534,2.0319,0;.4939,6.053,0;2.0105,-3.6079,0;4.116,-2.0821,0;4.3428,.565,0;3.5427,3.0392,0;1.7952,5.3081,0;-.8051,5.3041,0;1.1267,-2.3903,0;3.234,-.8631,0;2.9116,.101,0;2.1108,2.5773,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.8964,.102,0;-4.2414,-1.3098,0;-4.7859,-1.6522,0;-4.8846,1.066,0;-4.3167,.764,0;-5.6164,-1.6821,0;-6.1846,-1.3831,0;-6.2601,.6962,0;-5.7151,1.0356,0;-3.857,-.5788,0;-6.6547,-.0368,0;.9993,2.5434,0;-.0007,2.5418,0;-1.3618,1.7495,0;-3.0559,1.3886,0;-8.0335,-1.3672,0;

Duplicates CHEMBL5195799_p0_t1;CHEMBL5195799_p7_t0;CHEMBL5195799_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.sdf

Formula	C₃₁H₃₁N₄O
MW	475.61
InChIKey	KBQOKZIESBPEFE-NIBUHORGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	6.77298
PSA	84.83
MR	147.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.69179
PM7_Total_Energy_ev	-5258.31983
PM7_Electronic_Energy_ev	-52942.21683
PM7_Dipole_Debye	9.74581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-4.335
PM7_COSMO_Area_square_ang	479.75
PM7_COSMO_Volue_cubic_ang	599.09
PM7_Electron_Affinity_ev	4.335
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-7.926
PM7_Electronigativity_ev	7.926
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	8.74707268170426
OPENEYE_Name	(~{Z})-[(1-benzyl-3-cyano-4,5-diphenyl-pyrrol-2-yl)amino]methylene-(4-hydroxycyclohexyl)ammonium
SMILES	C(#N)c1c(c(n(c1NC=[NH+]C2CCC(CC2)O)Cc3ccccc3)c4ccccc4)c5ccccc5
Canonical_SMILES	N#Cc1c(N/C=[NH][C@@H]2CC[C@@H](CC2)O)n(c(c1c1ccccc1)c1ccccc1)Cc1ccccc1
InChI	1/C31H30N4O/c32-20-28-29(24-12-6-2-7-13-24)30(25-14-8-3-9-15-25)35(21-23-10-4-1-5-11-23)31(28)34-22-33-26-16-18-27(36)19-17-26/h1-15,22,26-27,36H,16-19,21H2,(H,33,34)/p+1/fC31H31N4O/h33-34H/q+1
InChI_3D	1S/C31H31N4O/c32-20-28-29(24-12-6-2-7-13-24)30(25-14-8-3-9-15-25)35(21-23-10-4-1-5-11-23)31(28)34-22-33-26-16-18-27(36)19-17-26/h1-15,22,26-27,33-34,36H,16-19,21H2/b33-22-/t26-,27+
AuxInfo	1/1/N:4,2,3,9,10,5,6,7,8,15,16,11,12,13,14,25,26,27,28,1,31,24,21,18,19,29,30,17,20,22,23,32,35,34,33,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s1;d11s12;d13s14;s17s18;d15s16;s19d20;d17;;;;s25;s26;s25s26;s27s28;s21;t1;s22s23s31;s23s24;w24s29;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s34;s35;s36;/rC:-.5888,-.8082,0;3.2081,-3.0449,0;4.1777,1.8781,0;.4947,5.553,0;2.2138,-3.1511,0;3.6186,-2.133,0;3.9712,.8996,0;3.4374,2.5504,0;1.3629,5.0568,0;-.3721,5.0542,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.0148,.5903,0;2.4809,2.2411,0;1.3645,4.0516,0;-.3705,4.049,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;.4977,3.5426,0;1.3133,.9518,0;-.3065,.9518,0;-2.0006,.591,0;-4.7175,-1.1569,0;-4.7804,.577,0;-5.722,-1.1933,0;-5.7849,.5405,0;-4.2518,-.2719,0;-6.2608,-.3448,0;.4993,2.5426,0;-1.1777,-1.6165,0;.5008,1.5426,0;-1.2577,1.2604,0;-2.9517,.8996,0;-7.5574,-1.5202,0;3.5015,-3.4498,0;4.6534,2.0319,0;.4939,6.053,0;2.0105,-3.6079,0;4.116,-2.0821,0;4.3428,.565,0;3.5427,3.0392,0;1.7952,5.3081,0;-.8051,5.3041,0;1.1267,-2.3903,0;3.234,-.8631,0;2.9116,.101,0;2.1108,2.5773,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.8964,.102,0;-4.2414,-1.3098,0;-4.7859,-1.6522,0;-4.8846,1.066,0;-4.3167,.764,0;-5.6164,-1.6821,0;-6.1846,-1.3831,0;-6.2601,.6962,0;-5.7151,1.0356,0;-3.857,-.5788,0;-6.6547,-.0368,0;.9993,2.5434,0;-.0007,2.5418,0;-1.3618,1.7495,0;-3.0559,1.3886,0;-8.0335,-1.3672,0;
Duplicates	CHEMBL5195799_p0_t1;CHEMBL5195799_p7_t0;CHEMBL5195799_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195799_p0_t1.sdf