CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39388 (12739)

Formula C₁₅H₁₀ClF₃N₂O₃

MW 358.71

InChIKey XAIPTRIXGHTTNT-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.6644

PSA 67.43

MR 80.5469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.06925

PM7_Total_Energy_ev -4900.05247

PM7_Electronic_Energy_ev -29681.93641

PM7_Dipole_Debye 7.28025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 334.44

PM7_COSMO_Volue_cubic_ang 361.81

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.385451566679404

OPENEYE_Name 2-chloro-~{N}-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide

SMILES c1ccc(c(c1)C(=O)NC(=O)Nc2ccc(cc2)OC(F)(F)F)Cl

Canonical_SMILES O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/f/h20-21H

InChI_3D 1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,10,11,9,12,13,14,15,24,21,22,23,16,17,18,19,20/E:(5,6)(7,8)(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;;;s10s14;s13s14;d13;d14;s11s15;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4759,5.9951,0;4.339,4.4899,0;4.3479,6.4951,0;5.211,4.99,0;-.8675,1.5027,0;.8675,1.5027,0;3.4759,4.995,0;5.2199,5.9951,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;6.741,7.8656,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.738,6.8656,0;5.741,7.8685,0;7.741,7.8626,0;6.7439,8.8656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0433,6.2457,0;4.3368,3.9899,0;4.3479,6.9951,0;5.6425,4.7374,0;-1.3012,1.7514,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.sdf

Formula	C₁₅H₁₀ClF₃N₂O₃
MW	358.71
InChIKey	XAIPTRIXGHTTNT-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.6644
PSA	67.43
MR	80.5469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.06925
PM7_Total_Energy_ev	-4900.05247
PM7_Electronic_Energy_ev	-29681.93641
PM7_Dipole_Debye	7.28025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	334.44
PM7_COSMO_Volue_cubic_ang	361.81
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.385451566679404
OPENEYE_Name	2-chloro-~{N}-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NC(=O)Nc2ccc(cc2)OC(F)(F)F)Cl
Canonical_SMILES	O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/f/h20-21H
InChI_3D	1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,10,11,9,12,13,14,15,24,21,22,23,16,17,18,19,20/E:(5,6)(7,8)(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;;;s10s14;s13s14;d13;d14;s11s15;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4759,5.9951,0;4.339,4.4899,0;4.3479,6.4951,0;5.211,4.99,0;-.8675,1.5027,0;.8675,1.5027,0;3.4759,4.995,0;5.2199,5.9951,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;6.741,7.8656,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.738,6.8656,0;5.741,7.8685,0;7.741,7.8626,0;6.7439,8.8656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0433,6.2457,0;4.3368,3.9899,0;4.3479,6.9951,0;5.6425,4.7374,0;-1.3012,1.7514,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39388.sdf