CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102943_t0 (3052)

Formula C₁₀H₈F₂N₂O

MW 210.19

InChIKey BPJVKKLVRSTYAO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.5814

PSA 46.01

MR 51.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.1802

PM7_Total_Energy_ev -2934.73914

PM7_Electronic_Energy_ev -15054.47094

PM7_Dipole_Debye 4.80437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 220.51

PM7_COSMO_Volue_cubic_ang 223.49

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.7277191196613124

OPENEYE_Name 2-(difluoromethyl)-6-methyl-quinazolin-4-ol

SMILES c1cc2c(cc1C)c(nc(n2)C(F)F)O

Canonical_SMILES Cc1ccc2c(c1)c(O)nc(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/h15H

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;d7s8;s7;s10;s10;s1;s2;s3;s9;s9;s9;s10;s13;/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;3.0367,-1.7489,0;

Duplicates CHEMBL102943_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.sdf

Formula	C₁₀H₈F₂N₂O
MW	210.19
InChIKey	BPJVKKLVRSTYAO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.5814
PSA	46.01
MR	51.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.1802
PM7_Total_Energy_ev	-2934.73914
PM7_Electronic_Energy_ev	-15054.47094
PM7_Dipole_Debye	4.80437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	220.51
PM7_COSMO_Volue_cubic_ang	223.49
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.7277191196613124
OPENEYE_Name	2-(difluoromethyl)-6-methyl-quinazolin-4-ol
SMILES	c1cc2c(cc1C)c(nc(n2)C(F)F)O
Canonical_SMILES	Cc1ccc2c(c1)c(O)nc(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/h15H
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;d7s8;s7;s10;s10;s1;s2;s3;s9;s9;s9;s10;s13;/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;3.0367,-1.7489,0;
Duplicates	CHEMBL102943_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102943_t0.sdf