CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194889_t0 (2537541)

Formula C₁₇H₁₄N₈O₃

MW 378.35

InChIKey KRAXSFPQPFECSB-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.24

logP 3.5357

PSA 167.42

MR 102.433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.85856

PM7_Total_Energy_ev -4646.67875

PM7_Electronic_Energy_ev -34596.88413

PM7_Dipole_Debye 11.89741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 372.1

PM7_COSMO_Volue_cubic_ang 404.56

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.092

PM7_Global_Hardness_ev 3.546

PM7_Global_Softness_ev 0.2820078962210942

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.8865

PM7_Electrophilicity_ev 3.601652002256063

OPENEYE_Name 6-[1-(4-methoxy-2-nitro-phenyl)triazol-4-yl]quinazoline-2,4-diamine

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

Canonical_SMILES COc1ccc(c(c1)[N](=O)O)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N

InChI 1/C17H14N8O3/c1-28-10-3-5-14(15(7-10)25(26)27)24-8-13(22-23-24)9-2-4-12-11(6-9)16(18)21-17(19)20-12/h2-8H,1H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C17H15N8O3/c1-28-10-3-5-14(15(7-10)25(26)27)24-8-13(22-23-24)9-2-4-12-11(6-9)16(18)21-17(19)20-12/h2-8H,1H3,(H,26,27)(H4,18,19,20,21)

AuxInfo 1/1/N:17,1,4,2,3,5,6,7,9,13,8,10,14,11,12,15,16,23,24,18,20,19,21,22,25,26,27,28/E:(26,27)/F:m/E:m/CRV:25.5/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;s1d5;s2d8;s3;s6d11;s4d6;d7s9;s8;;;s10d16;s14;d15s16;d19;s7s11s21;s15;s16;s12;s25;d25;s13s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s23;s23;s24;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-2.161,-4.3499,0;.8679,-.4977,0;-3.749,-3.6511,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.3441,-2.731,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.971,-6.187,0;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;-3.9342,-1.9237,0;-4.9284,-2.0311,0;-3.53,-1.009,0;-3.5623,-5.3805,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-1.8641,-4.7523,0;.8677,-.9977,0;-4.2462,-3.704,0;-.597,-1.8291,0;-3.3742,-6.4826,0;-2.5678,-5.8913,0;-2.6754,-6.5902,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5194889_t0;CHEMBL5194889_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.sdf

Formula	C₁₇H₁₄N₈O₃
MW	378.35
InChIKey	KRAXSFPQPFECSB-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.24
logP	3.5357
PSA	167.42
MR	102.433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.85856
PM7_Total_Energy_ev	-4646.67875
PM7_Electronic_Energy_ev	-34596.88413
PM7_Dipole_Debye	11.89741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	372.1
PM7_COSMO_Volue_cubic_ang	404.56
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.092
PM7_Global_Hardness_ev	3.546
PM7_Global_Softness_ev	0.2820078962210942
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.8865
PM7_Electrophilicity_ev	3.601652002256063
OPENEYE_Name	6-[1-(4-methoxy-2-nitro-phenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4[N+](=O)[O-])OC)c(nc(n2)N)N
Canonical_SMILES	COc1ccc(c(c1)[N](=O)O)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N
InChI	1/C17H14N8O3/c1-28-10-3-5-14(15(7-10)25(26)27)24-8-13(22-23-24)9-2-4-12-11(6-9)16(18)21-17(19)20-12/h2-8H,1H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C17H15N8O3/c1-28-10-3-5-14(15(7-10)25(26)27)24-8-13(22-23-24)9-2-4-12-11(6-9)16(18)21-17(19)20-12/h2-8H,1H3,(H,26,27)(H4,18,19,20,21)
AuxInfo	1/1/N:17,1,4,2,3,5,6,7,9,13,8,10,14,11,12,15,16,23,24,18,20,19,21,22,25,26,27,28/E:(26,27)/F:m/E:m/CRV:25.5/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;s1d5;s2d8;s3;s6d11;s4d6;d7s9;s8;;;s10d16;s14;d15s16;d19;s7s11s21;s15;s16;s12;s25;d25;s13s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s23;s23;s24;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-2.161,-4.3499,0;.8679,-.4977,0;-3.749,-3.6511,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.3441,-2.731,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.971,-6.187,0;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;-3.9342,-1.9237,0;-4.9284,-2.0311,0;-3.53,-1.009,0;-3.5623,-5.3805,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-1.8641,-4.7523,0;.8677,-.9977,0;-4.2462,-3.704,0;-.597,-1.8291,0;-3.3742,-6.4826,0;-2.5678,-5.8913,0;-2.6754,-6.5902,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5194889_t0;CHEMBL5194889_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194889_t0.sdf