CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00872 (1004)

Formula C₃₂H₂₆N₄O₂

MW 498.58

InChIKey IKENVDNFQMCRTR-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 6.6453

PSA 78.09

MR 153.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.6547

PM7_Total_Energy_ev -5616.17881

PM7_Electronic_Energy_ev -55231.2016

PM7_Dipole_Debye 5.9948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 472.03

PM7_COSMO_Volue_cubic_ang 609.08

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 2.6795531752104056

OPENEYE_Name ~{N}-[4-(2-methyl-4,5-dihydro-3~{H}-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenyl-benzamide

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5-c6c([nH]c(n6)C)CC4

Canonical_SMILES Cc1[nH]c2c(n1)c1ccccc1N(CC2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)/f/h33,35H

InChI_3D 1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

AuxInfo 1/1/N:32,1,2,3,4,6,5,7,8,9,10,12,11,15,13,14,16,17,30,31,27,18,21,24,19,22,20,26,23,25,29,28,34,33,36,35,38,37/E:(3,4)(9,10)(15,16)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;;;s7;d13;s14;d8s9;d10s18;d11;s13d14;d12s19;d15s20;s16d17;s20;d25;;s21;s22;s26;s30;s27;s25d27;s26s27;s23s28s31;s24s29;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s32;s32;s34;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;9.5517,-.1176,0;-.0089,5.7655,0;9.3263,.8567,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;8.8207,-.7999,0;.8631,5.2655,0;5.2155,3.768,0;4.3524,2.2629,0;8.3699,1.1486,0;4.3435,4.2681,0;3.4804,2.763,0;0,2.0104,0;0,3.7604,0;7.8642,-.508,0;5.2155,2.768,0;.872,4.2604,0;7.6388,.4663,0;3.4715,3.7681,0;7.243,-1.2917,0;6.2431,-1.2946,0;6.7476,-2.832,0;6.7336,1.8975,0;1.7395,3.763,0;5.6173,-.5146,0;5.8369,.461,0;6.7505,-3.832,0;7.5549,-2.2418,0;5.9368,-2.2466,0;6.7366,.8975,0;2.604,4.2655,0;7.5982,2.4,0;1.7424,2.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;10.0299,-.2636,0;-.0111,6.2655,0;9.6918,1.1978,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;8.9334,-1.2871,0;1.2946,5.5181,0;5.6481,4.0187,0;4.3546,1.7629,0;8.2572,1.6357,0;4.3435,4.7681,0;3.0489,2.5104,0;5.3067,-.9065,0;5.1661,-.299,0;5.3369,.4595,0;5.7242,.9481,0;7.2505,-3.8305,0;6.2505,-3.8334,0;6.752,-4.332,0;5.4618,-2.4025,0;2.6025,4.7655,0;

Duplicates DB00872

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.sdf

Formula	C₃₂H₂₆N₄O₂
MW	498.58
InChIKey	IKENVDNFQMCRTR-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	6.6453
PSA	78.09
MR	153.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.6547
PM7_Total_Energy_ev	-5616.17881
PM7_Electronic_Energy_ev	-55231.2016
PM7_Dipole_Debye	5.9948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	472.03
PM7_COSMO_Volue_cubic_ang	609.08
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	2.6795531752104056
OPENEYE_Name	~{N}-[4-(2-methyl-4,5-dihydro-3~{H}-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5-c6c([nH]c(n6)C)CC4
Canonical_SMILES	Cc1[nH]c2c(n1)c1ccccc1N(CC2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)/f/h33,35H
InChI_3D	1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
AuxInfo	1/1/N:32,1,2,3,4,6,5,7,8,9,10,12,11,15,13,14,16,17,30,31,27,18,21,24,19,22,20,26,23,25,29,28,34,33,36,35,38,37/E:(3,4)(9,10)(15,16)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;;;s7;d13;s14;d8s9;d10s18;d11;s13d14;d12s19;d15s20;s16d17;s20;d25;;s21;s22;s26;s30;s27;s25d27;s26s27;s23s28s31;s24s29;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s32;s32;s34;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;9.5517,-.1176,0;-.0089,5.7655,0;9.3263,.8567,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;8.8207,-.7999,0;.8631,5.2655,0;5.2155,3.768,0;4.3524,2.2629,0;8.3699,1.1486,0;4.3435,4.2681,0;3.4804,2.763,0;0,2.0104,0;0,3.7604,0;7.8642,-.508,0;5.2155,2.768,0;.872,4.2604,0;7.6388,.4663,0;3.4715,3.7681,0;7.243,-1.2917,0;6.2431,-1.2946,0;6.7476,-2.832,0;6.7336,1.8975,0;1.7395,3.763,0;5.6173,-.5146,0;5.8369,.461,0;6.7505,-3.832,0;7.5549,-2.2418,0;5.9368,-2.2466,0;6.7366,.8975,0;2.604,4.2655,0;7.5982,2.4,0;1.7424,2.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;10.0299,-.2636,0;-.0111,6.2655,0;9.6918,1.1978,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;8.9334,-1.2871,0;1.2946,5.5181,0;5.6481,4.0187,0;4.3546,1.7629,0;8.2572,1.6357,0;4.3435,4.7681,0;3.0489,2.5104,0;5.3067,-.9065,0;5.1661,-.299,0;5.3369,.4595,0;5.7242,.9481,0;7.2505,-3.8305,0;6.2505,-3.8334,0;6.752,-4.332,0;5.4618,-2.4025,0;2.6025,4.7655,0;
Duplicates	DB00872
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00872.sdf