CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188039 (2529979)

Formula C₁₈H₁₇F₃N₂O₄S

MW 414.4

InChIKey ARUHXRKQCNKZSE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 5.0109

PSA 92.88

MR 97.9159

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.28658

PM7_Total_Energy_ev -5566.83097

PM7_Electronic_Energy_ev -41723.06715

PM7_Dipole_Debye 8.41027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 367.14

PM7_COSMO_Volue_cubic_ang 456.51

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.1554936939122

OPENEYE_Name 2-(cyclopropylsulfonylamino)-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccccc2OCC(F)(F)F)NS(=O)(=O)C3CC3

Canonical_SMILES O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1ccccc1OCC(F)(F)F

InChI 1/C18H17F3N2O4S/c19-18(20,21)11-27-16-8-4-3-7-15(16)22-17(24)13-5-1-2-6-14(13)23-28(25,26)12-9-10-12/h1-8,12,23H,9-11H2,(H,22,24)/f/h22H

InChI_3D 1S/C18H17F3N2O4S/c19-18(20,21)11-27-16-8-4-3-7-15(16)22-17(24)13-5-1-2-6-14(13)23-28(25,26)12-9-10-12/h1-8,12,23H,9-11H2,(H,22,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,17,16,9,10,11,12,13,18,25,26,27,19,20,21,22,23,24,28/E:(9,10)(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;s14s15;;s17;s11s13;s10;d13;;;s12s17;s18;s18;s18;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;2.6099,4.5053,0;2.6158,5.5052,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.604,3.5053,0;3.6158,5.4993,0;1.6158,5.5111,0;2.6217,6.5052,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;2.1099,4.5082,0;3.1099,4.5023,0;2.5981,.9976,0;.433,4.0104,0;

Duplicates CHEMBL5188039

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.sdf

Formula	C₁₈H₁₇F₃N₂O₄S
MW	414.4
InChIKey	ARUHXRKQCNKZSE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	5.0109
PSA	92.88
MR	97.9159
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.28658
PM7_Total_Energy_ev	-5566.83097
PM7_Electronic_Energy_ev	-41723.06715
PM7_Dipole_Debye	8.41027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	367.14
PM7_COSMO_Volue_cubic_ang	456.51
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.1554936939122
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccccc2OCC(F)(F)F)NS(=O)(=O)C3CC3
Canonical_SMILES	O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1ccccc1OCC(F)(F)F
InChI	1/C18H17F3N2O4S/c19-18(20,21)11-27-16-8-4-3-7-15(16)22-17(24)13-5-1-2-6-14(13)23-28(25,26)12-9-10-12/h1-8,12,23H,9-11H2,(H,22,24)/f/h22H
InChI_3D	1S/C18H17F3N2O4S/c19-18(20,21)11-27-16-8-4-3-7-15(16)22-17(24)13-5-1-2-6-14(13)23-28(25,26)12-9-10-12/h1-8,12,23H,9-11H2,(H,22,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,17,16,9,10,11,12,13,18,25,26,27,19,20,21,22,23,24,28/E:(9,10)(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;s14s15;;s17;s11s13;s10;d13;;;s12s17;s18;s18;s18;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;2.6099,4.5053,0;2.6158,5.5052,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.604,3.5053,0;3.6158,5.4993,0;1.6158,5.5111,0;2.6217,6.5052,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;2.1099,4.5082,0;3.1099,4.5023,0;2.5981,.9976,0;.433,4.0104,0;
Duplicates	CHEMBL5188039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188039.sdf