CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195018 (2537682)

Formula C₁₇H₁₁Cl₂F₃N₂O

MW 387.19

InChIKey GZWHPKRSPLVFEW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

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 4.86

logP 6.3856

PSA 34.15

MR 92.8007

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.10462

PM7_Total_Energy_ev -4834.43611

PM7_Electronic_Energy_ev -31753.42194

PM7_Dipole_Debye 9.0784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 358.12

PM7_COSMO_Volue_cubic_ang 396.34

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.9125848183687455

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-7-methoxy-2-(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)Cl)Cl)OC

Canonical_SMILES COc1ccc2c(c1)nc(cc2Nc1ccc(c(c1)Cl)Cl)C(F)(F)F

InChI 1/C17H11Cl2F3N2O/c1-25-10-3-4-11-14(7-10)24-16(17(20,21)22)8-15(11)23-9-2-5-12(18)13(19)6-9/h2-8H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H11Cl2F3N2O/c1-25-10-3-4-11-14(7-10)24-16(17(20,21)22)8-15(11)23-9-2-5-12(18)13(19)6-9/h2-8H,1H3,(H,23,24)

AuxInfo 1/1/N:16,2,3,1,4,6,5,7,10,12,8,13,14,9,11,15,17,24,25,21,22,23,19,18,20/E:(20,21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFClClHHHHHHHHHHH/rB:;d1;d2;;;;s1;s5d8;s2d6;d7s8;s3d5;s4;s6d13;s7;;s15;s9d15;s10s11;s12s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;/rC:.8707,-.4993,0;4.1048,-3.3887,0;;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8705,2.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;3.6701,-3.6357,0;-.4326,-.2506,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1639,-1.7529,0;

Duplicates CHEMBL5195018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.sdf

Formula	C₁₇H₁₁Cl₂F₃N₂O
MW	387.19
InChIKey	GZWHPKRSPLVFEW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
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	4.86
logP	6.3856
PSA	34.15
MR	92.8007
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.10462
PM7_Total_Energy_ev	-4834.43611
PM7_Electronic_Energy_ev	-31753.42194
PM7_Dipole_Debye	9.0784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	358.12
PM7_COSMO_Volue_cubic_ang	396.34
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.9125848183687455
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-7-methoxy-2-(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)Cl)Cl)OC
Canonical_SMILES	COc1ccc2c(c1)nc(cc2Nc1ccc(c(c1)Cl)Cl)C(F)(F)F
InChI	1/C17H11Cl2F3N2O/c1-25-10-3-4-11-14(7-10)24-16(17(20,21)22)8-15(11)23-9-2-5-12(18)13(19)6-9/h2-8H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H11Cl2F3N2O/c1-25-10-3-4-11-14(7-10)24-16(17(20,21)22)8-15(11)23-9-2-5-12(18)13(19)6-9/h2-8H,1H3,(H,23,24)
AuxInfo	1/1/N:16,2,3,1,4,6,5,7,10,12,8,13,14,9,11,15,17,24,25,21,22,23,19,18,20/E:(20,21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFClClHHHHHHHHHHH/rB:;d1;d2;;;;s1;s5d8;s2d6;d7s8;s3d5;s4;s6d13;s7;;s15;s9d15;s10s11;s12s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;/rC:.8707,-.4993,0;4.1048,-3.3887,0;;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8705,2.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;3.6701,-3.6357,0;-.4326,-.2506,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5195018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195018.sdf