CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192485 (2534869)

Formula C₁₆H₈F₇N₃O

MW 391.26

InChIKey ABCGNYUOPCAIJS-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.9164

PSA 57.78

MR 81.8694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.91679

PM7_Total_Energy_ev -6187.1712

PM7_Electronic_Energy_ev -37990.87984

PM7_Dipole_Debye 2.10174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 342.74

PM7_COSMO_Volue_cubic_ang 376.45

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.8803307083952956

OPENEYE_Name 5-[(5-fluoro-2-pyridyl)amino]-2,7-bis(trifluoromethyl)-1~{H}-quinolin-4-one

SMILES c1cc(ncc1F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F

Canonical_SMILES Fc1ccc(nc1)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F

InChI 1/C16H8F7N3O/c17-8-1-2-13(24-6-8)26-10-4-7(15(18,19)20)3-9-14(10)11(27)5-12(25-9)16(21,22)23/h1-6H,(H,24,26)(H,25,27)/f/h25-26H

InChI_3D 1S/C16H8F7N3O/c17-8-1-2-13(24-6-8)26-10-4-7(15(18,19)20)3-9-14(10)11(27)5-12(25-9)16(21,22)23/h1-6H,(H,24,26)(H,25,27)

AuxInfo 1/1/N:1,2,3,4,12,5,7,10,8,9,13,14,11,6,15,16,21,22,23,24,25,26,27,17,18,19,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOFFFFFFFHHHHHHHH/rB:d1;;;;;d3s4;s3d6;d4s6;s1d5;s2;;s6s12;d12;s7;s14;s5d11;s8s14;s9s11;d13;s10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s12;s18;s19;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;-1.7247,-3.0124,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-2.5879,-3.5171,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8532,-4.0064,0;.444,-3.2543,0;.8707,2.0185,0;-.4326,-.2506,0;-2.1635,-1.7602,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates CHEMBL5192485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.sdf

Formula	C₁₆H₈F₇N₃O
MW	391.26
InChIKey	ABCGNYUOPCAIJS-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.9164
PSA	57.78
MR	81.8694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.91679
PM7_Total_Energy_ev	-6187.1712
PM7_Electronic_Energy_ev	-37990.87984
PM7_Dipole_Debye	2.10174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	342.74
PM7_COSMO_Volue_cubic_ang	376.45
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.8803307083952956
OPENEYE_Name	5-[(5-fluoro-2-pyridyl)amino]-2,7-bis(trifluoromethyl)-1~{H}-quinolin-4-one
SMILES	c1cc(ncc1F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	Fc1ccc(nc1)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F
InChI	1/C16H8F7N3O/c17-8-1-2-13(24-6-8)26-10-4-7(15(18,19)20)3-9-14(10)11(27)5-12(25-9)16(21,22)23/h1-6H,(H,24,26)(H,25,27)/f/h25-26H
InChI_3D	1S/C16H8F7N3O/c17-8-1-2-13(24-6-8)26-10-4-7(15(18,19)20)3-9-14(10)11(27)5-12(25-9)16(21,22)23/h1-6H,(H,24,26)(H,25,27)
AuxInfo	1/1/N:1,2,3,4,12,5,7,10,8,9,13,14,11,6,15,16,21,22,23,24,25,26,27,17,18,19,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOFFFFFFFHHHHHHHH/rB:d1;;;;;d3s4;s3d6;d4s6;s1d5;s2;;s6s12;d12;s7;s14;s5d11;s8s14;s9s11;d13;s10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s12;s18;s19;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;-1.7247,-3.0124,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-2.5879,-3.5171,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8532,-4.0064,0;.444,-3.2543,0;.8707,2.0185,0;-.4326,-.2506,0;-2.1635,-1.7602,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	CHEMBL5192485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192485.sdf