CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189067_t0 (2531099)

Formula C₁₆H₁₂N₈O₂

MW 348.32

InChIKey QWVLWJNQSZHEMF-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 3.5271

PSA 158.19

MR 95.9413

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.76967

PM7_Total_Energy_ev -4202.2946

PM7_Electronic_Energy_ev -29370.08573

PM7_Dipole_Debye 3.63157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 347.04

PM7_COSMO_Volue_cubic_ang 371.68

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 4.3344500601684715

OPENEYE_Name 6-[1-(4-nitrophenyl)triazol-4-yl]quinazoline-2,4-diamine

SMILES c1cc2c(cc1c3cn(nn3)c4ccc(cc4)[N+](=O)[O-])c(nc(n2)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ccc(c2)c1nnn(c1)c1ccc(cc1)[N](=O)O

InChI 1/C16H12N8O2/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(5-3-10)24(25)26/h1-8H,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H13N8O2/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(5-3-10)24(25)26/h1-8H,(H,25,26)(H4,17,18,19,20)

AuxInfo 1/1/N:1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,22,23,17,19,18,20,21,24,25,26/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCNNNNNNNN+O-OHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;s11d16;s14;d15s16;d18;s8s12s20;s15;s16;s13;s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-3.3441,-2.731,0;-2.161,-4.3499,0;-3.749,-3.6511,0;.8679,-.4977,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.7813,-.0965,0;3.4748,.0023,0;-2.4512,-.841,0;-1.9469,-1.7098,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.5623,-5.3805,0;-2.971,-6.187,0;-4.5563,-5.4893,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-3.6391,-2.3274,0;-1.8641,-4.7523,0;-4.2462,-3.704,0;.8677,-.9977,0;-.597,-1.8291,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5189067_t0;CHEMBL5189067_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.sdf

Formula	C₁₆H₁₂N₈O₂
MW	348.32
InChIKey	QWVLWJNQSZHEMF-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	3.5271
PSA	158.19
MR	95.9413
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.76967
PM7_Total_Energy_ev	-4202.2946
PM7_Electronic_Energy_ev	-29370.08573
PM7_Dipole_Debye	3.63157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	347.04
PM7_COSMO_Volue_cubic_ang	371.68
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	4.3344500601684715
OPENEYE_Name	6-[1-(4-nitrophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)[N+](=O)[O-])c(nc(n2)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ccc(c2)c1nnn(c1)c1ccc(cc1)[N](=O)O
InChI	1/C16H12N8O2/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(5-3-10)24(25)26/h1-8H,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H13N8O2/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(5-3-10)24(25)26/h1-8H,(H,25,26)(H4,17,18,19,20)
AuxInfo	1/1/N:1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,22,23,17,19,18,20,21,24,25,26/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCNNNNNNNN+O-OHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;s11d16;s14;d15s16;d18;s8s12s20;s15;s16;s13;s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-3.3441,-2.731,0;-2.161,-4.3499,0;-3.749,-3.6511,0;.8679,-.4977,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.7813,-.0965,0;3.4748,.0023,0;-2.4512,-.841,0;-1.9469,-1.7098,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.5623,-5.3805,0;-2.971,-6.187,0;-4.5563,-5.4893,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-3.6391,-2.3274,0;-1.8641,-4.7523,0;-4.2462,-3.704,0;.8677,-.9977,0;-.597,-1.8291,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5189067_t0;CHEMBL5189067_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189067_t0.sdf