CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14828 (12053)

Formula C₁₆H₁₀ClF₃N₂O

MW 338.72

InChIKey OZOGDCZJYVSUBR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.32

logP 5.6034

PSA 34.15

MR 82.9797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.34972

PM7_Total_Energy_ev -4431.45441

PM7_Electronic_Energy_ev -27369.63556

PM7_Dipole_Debye 6.5177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 318.49

PM7_COSMO_Volue_cubic_ang 349.86

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 3.463392039836135

OPENEYE_Name 8-chloro-~{N}-[4-(trifluoromethoxy)phenyl]quinolin-2-amine

SMILES c1cc2ccc(nc2c(c1)Cl)Nc3ccc(cc3)OC(F)(F)F

Canonical_SMILES Clc1cccc2c1nc(cc2)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)/f/h21H

InChI_3D 1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)

AuxInfo 1/1/N:1,2,8,3,4,5,6,7,9,10,12,13,14,15,11,16,23,20,21,22,18,17,19/E:(5,6)(7,8)(18,19,20)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;s2s3;d10;s4d5;s6d7;d8s11;s9;;s11d15;s12s15;s13s16;s16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.229,2.9896,0;3.494,2.9989,0;5.2343,3.9948,0;3.4993,4.0041,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;4.3695,4.5071,0;.8707,1.5185,0;3.4848,1.0014,0;5.2476,6.7525,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3789,6.2571,0;5.7429,5.8838,0;4.7522,7.6212,0;6.1162,7.2479,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;-.4338,1.2576,0;3.9121,-.2597,0;4.7852,1.2445,0;

Duplicates DB14828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.sdf

Formula	C₁₆H₁₀ClF₃N₂O
MW	338.72
InChIKey	OZOGDCZJYVSUBR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.32
logP	5.6034
PSA	34.15
MR	82.9797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.34972
PM7_Total_Energy_ev	-4431.45441
PM7_Electronic_Energy_ev	-27369.63556
PM7_Dipole_Debye	6.5177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	318.49
PM7_COSMO_Volue_cubic_ang	349.86
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	3.463392039836135
OPENEYE_Name	8-chloro-~{N}-[4-(trifluoromethoxy)phenyl]quinolin-2-amine
SMILES	c1cc2ccc(nc2c(c1)Cl)Nc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	Clc1cccc2c1nc(cc2)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)/f/h21H
InChI_3D	1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
AuxInfo	1/1/N:1,2,8,3,4,5,6,7,9,10,12,13,14,15,11,16,23,20,21,22,18,17,19/E:(5,6)(7,8)(18,19,20)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;s2s3;d10;s4d5;s6d7;d8s11;s9;;s11d15;s12s15;s13s16;s16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.229,2.9896,0;3.494,2.9989,0;5.2343,3.9948,0;3.4993,4.0041,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;4.3695,4.5071,0;.8707,1.5185,0;3.4848,1.0014,0;5.2476,6.7525,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3789,6.2571,0;5.7429,5.8838,0;4.7522,7.6212,0;6.1162,7.2479,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;-.4338,1.2576,0;3.9121,-.2597,0;4.7852,1.2445,0;
Duplicates	DB14828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14828.sdf