CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13937 (11708)

Formula C₁₆H₁₄ClF₃N₂O

MW 342.75

InChIKey OMXGOGXEWUCLFI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

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 4.02

logP 4.5693

PSA 37.79

MR 86.0737

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.1117

PM7_Total_Energy_ev -4486.44175

PM7_Electronic_Energy_ev -30405.03603

PM7_Dipole_Debye 6.8248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 310.36

PM7_COSMO_Volue_cubic_ang 361.93

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.2667576736672053

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

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

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

InChI 1/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:13,12,14,2,1,9,15,5,10,7,8,6,11,3,4,16,23,20,21,22,18,17,19/E:(18,19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1d3;s2d4;d5;;s4d9;s9;s5;;s8s13;;s15;s6s8s15;s7s11;d11;s16;s16;s16;s10;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;;1.6472,3.8018,0;4.8225,4.3287,0;4.3198,3.4643,0;5.2015,1.4663,0;6.1789,1.2552,0;4.224,1.6775,0;.8679,-.4978,0;-.8653,-.5012,0;6.3901,2.2327,0;5.9678,.2777,0;7.1564,1.044,0;.8679,2.5134,0;3.9079,-.2477,0;2.6037,-.9989,0;-.4337,1.2543,0;1.2745,3.4684,0;2.0198,4.1352,0;1.3138,4.1745,0;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 DB13937

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.sdf

Formula	C₁₆H₁₄ClF₃N₂O
MW	342.75
InChIKey	OMXGOGXEWUCLFI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
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	4.02
logP	4.5693
PSA	37.79
MR	86.0737
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.1117
PM7_Total_Energy_ev	-4486.44175
PM7_Electronic_Energy_ev	-30405.03603
PM7_Dipole_Debye	6.8248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	310.36
PM7_COSMO_Volue_cubic_ang	361.93
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.2667576736672053
OPENEYE_Name	9-chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-6~{H}-pyrrolo[3,2-f]quinolin-7-one
SMILES	c1cc2c(c3c1n(c(c3C)CC)CC(F)(F)F)c(cc(=O)[nH]2)Cl
Canonical_SMILES	CCc1c(C)c2c(n1CC(F)(F)F)ccc1c2c(Cl)cc(=O)[nH]1
InChI	1/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:13,12,14,2,1,9,15,5,10,7,8,6,11,3,4,16,23,20,21,22,18,17,19/E:(18,19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1d3;s2d4;d5;;s4d9;s9;s5;;s8s13;;s15;s6s8s15;s7s11;d11;s16;s16;s16;s10;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;;1.6472,3.8018,0;4.8225,4.3287,0;4.3198,3.4643,0;5.2015,1.4663,0;6.1789,1.2552,0;4.224,1.6775,0;.8679,-.4978,0;-.8653,-.5012,0;6.3901,2.2327,0;5.9678,.2777,0;7.1564,1.044,0;.8679,2.5134,0;3.9079,-.2477,0;2.6037,-.9989,0;-.4337,1.2543,0;1.2745,3.4684,0;2.0198,4.1352,0;1.3138,4.1745,0;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	DB13937
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13937.sdf