CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102943_t1 (3053)

Formula C₁₀H₈F₂N₂O

MW 210.19

InChIKey BPJVKKLVRSTYAO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.1691

PSA 45.75

MR 52.3977

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.9724

PM7_Total_Energy_ev -2935.51286

PM7_Electronic_Energy_ev -15090.60132

PM7_Dipole_Debye 2.63689

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 219.11

PM7_COSMO_Volue_cubic_ang 225.49

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.394100867678959

OPENEYE_Name 2-(difluoromethyl)-6-methyl-3~{H}-quinazolin-4-one

SMILES c1cc2c(cc1C)c(=O)[nH]c(n2)C(F)F

Canonical_SMILES Cc1ccc2c(c1)c(=O)[nH]c(n2)C(F)F

InChI 1/C10H8F2N2O/c1-5-2-3-7-6(4-5)10(15)14-9(13-7)8(11)12/h2-4,8H,1H3,(H,13,14,15)/f/h14H

InChI_3D 1S/C10H8F2N2O/c1-5-2-3-7-6(4-5)10(15)14-9(13-7)8(11)12/h2-4,8H,1H3,(H,13,14,15)

AuxInfo 1/1/N:9,1,2,3,5,4,6,10,8,7,14,15,11,12,13/E:(11,12)/F:m/E:m/rA:23nCCCCCCCCCCNNOFFHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s10;s1;s2;s3;s9;s9;s9;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;3.8391,2.374,0;4.8396,.6423,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.7723,1.7583,0;3.9078,-.2477,0;

Duplicates CHEMBL102943_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.sdf

Formula	C₁₀H₈F₂N₂O
MW	210.19
InChIKey	BPJVKKLVRSTYAO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.1691
PSA	45.75
MR	52.3977
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.9724
PM7_Total_Energy_ev	-2935.51286
PM7_Electronic_Energy_ev	-15090.60132
PM7_Dipole_Debye	2.63689
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	219.11
PM7_COSMO_Volue_cubic_ang	225.49
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.394100867678959
OPENEYE_Name	2-(difluoromethyl)-6-methyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(cc1C)c(=O)[nH]c(n2)C(F)F
Canonical_SMILES	Cc1ccc2c(c1)c(=O)[nH]c(n2)C(F)F
InChI	1/C10H8F2N2O/c1-5-2-3-7-6(4-5)10(15)14-9(13-7)8(11)12/h2-4,8H,1H3,(H,13,14,15)/f/h14H
InChI_3D	1S/C10H8F2N2O/c1-5-2-3-7-6(4-5)10(15)14-9(13-7)8(11)12/h2-4,8H,1H3,(H,13,14,15)
AuxInfo	1/1/N:9,1,2,3,5,4,6,10,8,7,14,15,11,12,13/E:(11,12)/F:m/E:m/rA:23nCCCCCCCCCCNNOFFHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s10;s1;s2;s3;s9;s9;s9;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;3.8391,2.374,0;4.8396,.6423,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.7723,1.7583,0;3.9078,-.2477,0;
Duplicates	CHEMBL102943_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t1.sdf