CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185228 (2526990)

Formula C₁₇H₁₄F₆N₂O

MW 376.31

InChIKey KVAZWTOSVBYMAV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.9347

PSA 37.79

MR 86.0657

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.90969

PM7_Total_Energy_ev -5739.65109

PM7_Electronic_Energy_ev -39127.66757

PM7_Dipole_Debye 6.46093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 322.62

PM7_COSMO_Volue_cubic_ang 385.29

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 3.4862489696386865

OPENEYE_Name 2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6~{H}-pyrrolo[3,2-f]quinolin-7-one

SMILES c1cc2c(c3c1n(c(c3C)CC)CC(F)(F)F)c(cc(=O)[nH]2)C(F)(F)F

Canonical_SMILES CCc1c(C)c2c(n1CC(F)(F)F)ccc1c2c(cc(=O)[nH]1)C(F)(F)F

InChI 1/C17H14F6N2O/c1-3-11-8(2)14-12(25(11)7-16(18,19)20)5-4-10-15(14)9(17(21,22)23)6-13(26)24-10/h4-6H,3,7H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C17H14F6N2O/c1-3-11-8(2)14-12(25(11)7-16(18,19)20)5-4-10-15(14)9(17(21,22)23)6-13(26)24-10/h4-6H,3,7H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:13,12,14,2,1,9,15,5,10,7,8,6,11,3,4,17,16,24,25,26,21,22,23,19,18,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1d3;s2d4;d5;;s4d9;s9;s5;;s8s13;;s10;s15;s6s8s15;s7s11;d11;s16;s16;s16;s17;s17;s17;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7358,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;1.7371,0,0;3.817,2.5999,0;0,1.0056,0;.8679,1.5134,0;;2.1472,3.2429,0;4.8225,4.3287,0;4.3198,3.4643,0;5.2015,1.4663,0;.8679,2.5134,0;6.1789,1.2552,0;4.224,1.6775,0;.8679,-.4978,0;-.8653,-.5012,0;-.1321,2.5134,0;1.8679,2.5134,0;.8679,3.5134,0;6.3901,2.2327,0;5.9678,.2777,0;7.1564,1.044,0;3.9079,-.2477,0;2.6037,-.9989,0;-.4337,1.2543,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;4.3903,4.5801,0;5.2548,4.0774,0;5.0739,4.7609,0;3.8876,3.7157,0;4.752,3.2129,0;5.0959,.9776,0;5.307,1.9551,0;.8677,-.9978,0;

Duplicates CHEMBL5185228

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.sdf

Formula	C₁₇H₁₄F₆N₂O
MW	376.31
InChIKey	KVAZWTOSVBYMAV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.9347
PSA	37.79
MR	86.0657
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.90969
PM7_Total_Energy_ev	-5739.65109
PM7_Electronic_Energy_ev	-39127.66757
PM7_Dipole_Debye	6.46093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	322.62
PM7_COSMO_Volue_cubic_ang	385.29
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	3.4862489696386865
OPENEYE_Name	2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6~{H}-pyrrolo[3,2-f]quinolin-7-one
SMILES	c1cc2c(c3c1n(c(c3C)CC)CC(F)(F)F)c(cc(=O)[nH]2)C(F)(F)F
Canonical_SMILES	CCc1c(C)c2c(n1CC(F)(F)F)ccc1c2c(cc(=O)[nH]1)C(F)(F)F
InChI	1/C17H14F6N2O/c1-3-11-8(2)14-12(25(11)7-16(18,19)20)5-4-10-15(14)9(17(21,22)23)6-13(26)24-10/h4-6H,3,7H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C17H14F6N2O/c1-3-11-8(2)14-12(25(11)7-16(18,19)20)5-4-10-15(14)9(17(21,22)23)6-13(26)24-10/h4-6H,3,7H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:13,12,14,2,1,9,15,5,10,7,8,6,11,3,4,17,16,24,25,26,21,22,23,19,18,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1d3;s2d4;d5;;s4d9;s9;s5;;s8s13;;s10;s15;s6s8s15;s7s11;d11;s16;s16;s16;s17;s17;s17;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7358,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;1.7371,0,0;3.817,2.5999,0;0,1.0056,0;.8679,1.5134,0;;2.1472,3.2429,0;4.8225,4.3287,0;4.3198,3.4643,0;5.2015,1.4663,0;.8679,2.5134,0;6.1789,1.2552,0;4.224,1.6775,0;.8679,-.4978,0;-.8653,-.5012,0;-.1321,2.5134,0;1.8679,2.5134,0;.8679,3.5134,0;6.3901,2.2327,0;5.9678,.2777,0;7.1564,1.044,0;3.9079,-.2477,0;2.6037,-.9989,0;-.4337,1.2543,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;4.3903,4.5801,0;5.2548,4.0774,0;5.0739,4.7609,0;3.8876,3.7157,0;4.752,3.2129,0;5.0959,.9776,0;5.307,1.9551,0;.8677,-.9978,0;
Duplicates	CHEMBL5185228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185228.sdf