CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185932 (2527756)

Formula C₁₄H₁₂N₄

MW 236.28

InChIKey HVZOSMQWSORQON-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.6236

PSA 77.82

MR 73.7828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.21428

PM7_Total_Energy_ev -2625.63061

PM7_Electronic_Energy_ev -17701.88701

PM7_Dipole_Debye 1.91078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 255.94

PM7_COSMO_Volue_cubic_ang 279.49

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.0063684210526316

OPENEYE_Name 4-(2-aminophenyl)quinazolin-2-amine

SMILES c1ccc2c(c1)c(nc(n2)N)c3ccccc3N

Canonical_SMILES Nc1nc2ccccc2c(n1)c1ccccc1N

InChI 1/C14H12N4/c15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)17-14(16)18-13/h1-8H,15H2,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C14H12N4/c15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)17-14(16)18-13/h1-8H,15H2,(H2,16,17,18)

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,10,9,12,11,13,14,17,18,15,16/F:m/rA:30nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s11d14;d13s14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;/rC:;1.7315,-3.7489,0;0,1.0056,0;2.5946,-4.254,0;.8679,-.4977,0;1.7316,-2.7489,0;.8679,1.5135,0;3.4666,-3.7541,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;3.4756,-2.749,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3431,-2.2516,0;4.3394,1.5082,0;-.4326,-.2506,0;1.2977,-3.9976,0;-.4337,1.2543,0;2.5923,-4.754,0;.8677,-.9977,0;1.299,-2.4982,0;.8679,2.0135,0;3.8981,-4.0067,0;4.3446,-1.7516,0;4.7754,-2.5029,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5185932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.sdf

Formula	C₁₄H₁₂N₄
MW	236.28
InChIKey	HVZOSMQWSORQON-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.6236
PSA	77.82
MR	73.7828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.21428
PM7_Total_Energy_ev	-2625.63061
PM7_Electronic_Energy_ev	-17701.88701
PM7_Dipole_Debye	1.91078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	255.94
PM7_COSMO_Volue_cubic_ang	279.49
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.0063684210526316
OPENEYE_Name	4-(2-aminophenyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3ccccc3N
Canonical_SMILES	Nc1nc2ccccc2c(n1)c1ccccc1N
InChI	1/C14H12N4/c15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)17-14(16)18-13/h1-8H,15H2,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C14H12N4/c15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)17-14(16)18-13/h1-8H,15H2,(H2,16,17,18)
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,10,9,12,11,13,14,17,18,15,16/F:m/rA:30nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s11d14;d13s14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;/rC:;1.7315,-3.7489,0;0,1.0056,0;2.5946,-4.254,0;.8679,-.4977,0;1.7316,-2.7489,0;.8679,1.5135,0;3.4666,-3.7541,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;3.4756,-2.749,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3431,-2.2516,0;4.3394,1.5082,0;-.4326,-.2506,0;1.2977,-3.9976,0;-.4337,1.2543,0;2.5923,-4.754,0;.8677,-.9977,0;1.299,-2.4982,0;.8679,2.0135,0;3.8981,-4.0067,0;4.3446,-1.7516,0;4.7754,-2.5029,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5185932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185932.sdf