CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196511 (2539311)

Formula C₁₂H₉N₃S

MW 227.28

InChIKey BDYQZCHNJVRETF-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.5217

PSA 80.04

MR 67.2554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.57403

PM7_Total_Energy_ev -2329.57347

PM7_Electronic_Energy_ev -14384.35662

PM7_Dipole_Debye 1.43609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 239.07

PM7_COSMO_Volue_cubic_ang 254.87

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.227813986335567

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

SMILES c1ccc2c(c1)c(nc(n2)N)c3cccs3

Canonical_SMILES Nc1nc2ccccc2c(n1)c1cccs1

InChI 1/C12H9N3S/c13-12-14-9-5-2-1-4-8(9)11(15-12)10-6-3-7-16-10/h1-7H,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H9N3S/c13-12-14-9-5-2-1-4-8(9)11(15-12)10-6-3-7-16-10/h1-7H,(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;s8;d6s10;;s9d12;d10s12;s12;s7s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:;0,1.0056,0;3.1052,-3.0414,0;.8679,-.4977,0;.8679,1.5135,0;3.4134,-2.0885,0;2.1052,-3.0401,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;2.6037,-1.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;1.7915,-2.0901,0;-.4326,-.2506,0;-.4337,1.2543,0;3.3991,-3.4459,0;.8677,-.9977,0;.8679,2.0135,0;3.8889,-1.9339,0;1.812,-3.4451,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5196511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.sdf

Formula	C₁₂H₉N₃S
MW	227.28
InChIKey	BDYQZCHNJVRETF-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.5217
PSA	80.04
MR	67.2554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.57403
PM7_Total_Energy_ev	-2329.57347
PM7_Electronic_Energy_ev	-14384.35662
PM7_Dipole_Debye	1.43609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	239.07
PM7_COSMO_Volue_cubic_ang	254.87
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.227813986335567
OPENEYE_Name	4-(2-thienyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3cccs3
Canonical_SMILES	Nc1nc2ccccc2c(n1)c1cccs1
InChI	1/C12H9N3S/c13-12-14-9-5-2-1-4-8(9)11(15-12)10-6-3-7-16-10/h1-7H,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H9N3S/c13-12-14-9-5-2-1-4-8(9)11(15-12)10-6-3-7-16-10/h1-7H,(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;s8;d6s10;;s9d12;d10s12;s12;s7s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:;0,1.0056,0;3.1052,-3.0414,0;.8679,-.4977,0;.8679,1.5135,0;3.4134,-2.0885,0;2.1052,-3.0401,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;2.6037,-1.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;1.7915,-2.0901,0;-.4326,-.2506,0;-.4337,1.2543,0;3.3991,-3.4459,0;.8677,-.9977,0;.8679,2.0135,0;3.8889,-1.9339,0;1.812,-3.4451,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5196511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196511.sdf