CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08896 (8520)

Formula C₂₁H₁₅ClF₄N₄O₃

MW 482.83

InChIKey FNHKPVJBJVTLMP-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 6.2257

PSA 92.35

MR 112.441

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.04048

PM7_Total_Energy_ev -6542.21178

PM7_Electronic_Energy_ev -46176.34453

PM7_Dipole_Debye 6.32325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 449.13

PM7_COSMO_Volue_cubic_ang 495.71

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.3626948818897637

OPENEYE_Name 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoro-phenoxy]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(cc(c1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)F)Oc3ccnc(c3)C(=O)NC

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)/f/h27,29-30H

InChI_3D 1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

AuxInfo 1/1/N:20,2,3,4,1,5,9,6,7,8,11,13,14,10,16,15,12,17,18,19,21,33,29,30,31,32,25,22,23,24,26,27,28/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s2d6;s1;s3d7;s5d8;s7d12;s4d10;s8;s17;;;s10;s9d17;s11s19;s12s19;s18s20;d18;d19;s13s14;s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;s24;s25;/rC:-2.3809,-3.3788,0;-4.1013,-6.3787,0;-1.517,-2.875,0;-4.0968,-7.3839,0;-.8675,.4975,0;-5.8363,-6.3864,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-5.8318,-7.3916,0;-4.9709,-5.8851,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-3.2595,-1.8724,0;-4.9621,-7.8955,0;.8675,1.5027,0;1.735,2.0001,0;-4.1115,-4.3813,0;3.467,1.995,0;-6.6971,-7.8928,0;0,2.0104,0;-4.9754,-4.8851,0;-4.1159,-3.3813,0;2.5995,1.4976,0;1.7379,3.0001,0;-3.2433,-4.8775,0;0,-1,0;-4.1263,-1.3736,0;-6.1959,-8.7581,0;-7.1984,-7.0275,0;-7.5624,-8.3941,0;-4.9577,-8.8954,0;-2.3794,-3.8788,0;-3.6697,-6.1262,0;-1.0836,-3.1244,0;-3.662,-7.6307,0;-1.3001,.2469,0;-6.27,-6.1377,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-5.4095,-4.637,0;-4.55,-3.1332,0;2.5981,.9976,0;

Duplicates DB08896

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.sdf

Formula	C₂₁H₁₅ClF₄N₄O₃
MW	482.83
InChIKey	FNHKPVJBJVTLMP-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	6.2257
PSA	92.35
MR	112.441
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.04048
PM7_Total_Energy_ev	-6542.21178
PM7_Electronic_Energy_ev	-46176.34453
PM7_Dipole_Debye	6.32325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	449.13
PM7_COSMO_Volue_cubic_ang	495.71
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.3626948818897637
OPENEYE_Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoro-phenoxy]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(cc(c1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)F)Oc3ccnc(c3)C(=O)NC
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)/f/h27,29-30H
InChI_3D	1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
AuxInfo	1/1/N:20,2,3,4,1,5,9,6,7,8,11,13,14,10,16,15,12,17,18,19,21,33,29,30,31,32,25,22,23,24,26,27,28/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s2d6;s1;s3d7;s5d8;s7d12;s4d10;s8;s17;;;s10;s9d17;s11s19;s12s19;s18s20;d18;d19;s13s14;s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;s24;s25;/rC:-2.3809,-3.3788,0;-4.1013,-6.3787,0;-1.517,-2.875,0;-4.0968,-7.3839,0;-.8675,.4975,0;-5.8363,-6.3864,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-5.8318,-7.3916,0;-4.9709,-5.8851,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-3.2595,-1.8724,0;-4.9621,-7.8955,0;.8675,1.5027,0;1.735,2.0001,0;-4.1115,-4.3813,0;3.467,1.995,0;-6.6971,-7.8928,0;0,2.0104,0;-4.9754,-4.8851,0;-4.1159,-3.3813,0;2.5995,1.4976,0;1.7379,3.0001,0;-3.2433,-4.8775,0;0,-1,0;-4.1263,-1.3736,0;-6.1959,-8.7581,0;-7.1984,-7.0275,0;-7.5624,-8.3941,0;-4.9577,-8.8954,0;-2.3794,-3.8788,0;-3.6697,-6.1262,0;-1.0836,-3.1244,0;-3.662,-7.6307,0;-1.3001,.2469,0;-6.27,-6.1377,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-5.4095,-4.637,0;-4.55,-3.1332,0;2.5981,.9976,0;
Duplicates	DB08896
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08896.sdf