CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190403 (2532620)

Formula C₁₇H₁₅N₇O

MW 333.35

InChIKey NGSJTYWYSYXCOT-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.2129

PSA 117.76

MR 95.1918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.91158

PM7_Total_Energy_ev -3886.88733

PM7_Electronic_Energy_ev -27884.50331

PM7_Dipole_Debye 4.63448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 347.81

PM7_COSMO_Volue_cubic_ang 373.98

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 2.8643201065246338

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

SMILES c1cc2c(cc1c3cn(nn3)c4ccc(cc4)OC)c(nc(n2)N)N

Canonical_SMILES COc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N

InChI 1/C17H15N7O/c1-25-12-5-3-11(4-6-12)24-9-15(22-23-24)10-2-7-14-13(8-10)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C17H15N7O/c1-25-12-5-3-11(4-6-12)24-9-15(22-23-24)10-2-7-14-13(8-10)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)

AuxInfo 1/1/N:17,1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,23,24,18,20,19,21,22,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;;s11d16;s14;d15s16;d19;s8s12s21;s15;s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s23;s23;s24;s24;/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;-2.971,-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;-3.5623,-5.3805,0;-.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;-3.3742,-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 CHEMBL5190403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.sdf

Formula	C₁₇H₁₅N₇O
MW	333.35
InChIKey	NGSJTYWYSYXCOT-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.2129
PSA	117.76
MR	95.1918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.91158
PM7_Total_Energy_ev	-3886.88733
PM7_Electronic_Energy_ev	-27884.50331
PM7_Dipole_Debye	4.63448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	347.81
PM7_COSMO_Volue_cubic_ang	373.98
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	2.8643201065246338
OPENEYE_Name	6-[1-(4-methoxyphenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)OC)c(nc(n2)N)N
Canonical_SMILES	COc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N
InChI	1/C17H15N7O/c1-25-12-5-3-11(4-6-12)24-9-15(22-23-24)10-2-7-14-13(8-10)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C17H15N7O/c1-25-12-5-3-11(4-6-12)24-9-15(22-23-24)10-2-7-14-13(8-10)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)
AuxInfo	1/1/N:17,1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,23,24,18,20,19,21,22,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;;s11d16;s14;d15s16;d19;s8s12s21;s15;s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s23;s23;s24;s24;/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;-2.971,-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;-3.5623,-5.3805,0;-.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;-3.3742,-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	CHEMBL5190403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190403.sdf