CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188677 (2530665)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey WSRXVXXAETUCPW-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 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.0532

PSA 64.94

MR 61.6444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.258

PM7_Total_Energy_ev -2447.46105

PM7_Electronic_Energy_ev -14801.51482

PM7_Dipole_Debye 1.5496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 229.79

PM7_COSMO_Volue_cubic_ang 238.49

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.350850969305331

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

SMILES c1ccc2c(c1)c(nc(n2)N)c3ccco3

Canonical_SMILES Nc1nc2ccccc2c(n1)c1ccco1

InChI 1/C12H9N3O/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/C12H9N3O/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:25nCCCCCCCCCCCCNNNOHHHHHHHHH/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 CHEMBL5188677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	WSRXVXXAETUCPW-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	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.0532
PSA	64.94
MR	61.6444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.258
PM7_Total_Energy_ev	-2447.46105
PM7_Electronic_Energy_ev	-14801.51482
PM7_Dipole_Debye	1.5496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	229.79
PM7_COSMO_Volue_cubic_ang	238.49
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.350850969305331
OPENEYE_Name	4-(2-furyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3ccco3
Canonical_SMILES	Nc1nc2ccccc2c(n1)c1ccco1
InChI	1/C12H9N3O/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/C12H9N3O/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:25nCCCCCCCCCCCCNNNOHHHHHHHHH/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	CHEMBL5188677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188677.sdf