CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192460 (2534846)

Formula C₁₆H₁₀F₉NO₃S

MW 467.32

InChIKey NVKWDEFHOMJOQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.7947

PSA 65.99

MR 84.6548

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.35041

PM7_Total_Energy_ev -7540.7115

PM7_Electronic_Energy_ev -52612.24821

PM7_Dipole_Debye 3.98735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.476

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 341.51

PM7_COSMO_Volue_cubic_ang 434.35

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 10.476

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -5.9105

PM7_Electronigativity_ev 5.9105

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 3.8258690450114994

OPENEYE_Name ~{N}-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-~{N}-(trifluoromethyl)benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)N(c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F

Canonical_SMILES FC(N(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F

InChI 1/C16H10F9NO3S/c17-14(18,19)13(27,15(20,21)22)10-6-8-11(9-7-10)26(16(23,24)25)30(28,29)12-4-2-1-3-5-12/h1-9,27H

InChI_3D 1S/C16H10F9NO3S/c17-14(18,19)13(27,15(20,21)22)10-6-8-11(9-7-10)26(16(23,24)25)30(28,29)12-4-2-1-3-5-12/h1-9,27H

AuxInfo 1/0/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,21,22,23,24,25,26,27,28,29,17,20,18,19,30/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18,19,20,21,22)(23,24,25)(28,29)/CRV:30.6/rA:40cCCCCCCCCCCCCCCCCNOOOFFFFFFFFFSHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s13;s13;;s11s16;;;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.392,6.3931,0;-3.2595,4.8906,0;-1.5215,5.8905,0;-2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2566,5.8906,0;-1.5155,4.8854,0;0,2.0104,0;-4.7721,6.7656,0;-4.2721,7.6316,0;-5.6382,7.2656,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-5.2721,5.8996,0;-5.1382,8.1316,0;-3.4061,7.1316,0;-3.7721,8.4976,0;-6.1382,6.3996,0;-5.1382,8.1316,0;-6.5042,7.7656,0;.366,5.3764,0;1.366,3.6444,0;1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.8931,0;-3.6929,4.6412,0;-1.0892,6.1418,0;-2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0221,5.4666,0;

Duplicates CHEMBL5192460

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.sdf

Formula	C₁₆H₁₀F₉NO₃S
MW	467.32
InChIKey	NVKWDEFHOMJOQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.7947
PSA	65.99
MR	84.6548
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.35041
PM7_Total_Energy_ev	-7540.7115
PM7_Electronic_Energy_ev	-52612.24821
PM7_Dipole_Debye	3.98735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.476
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	341.51
PM7_COSMO_Volue_cubic_ang	434.35
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	10.476
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-5.9105
PM7_Electronigativity_ev	5.9105
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	3.8258690450114994
OPENEYE_Name	~{N}-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-~{N}-(trifluoromethyl)benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)N(c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F
Canonical_SMILES	FC(N(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
InChI	1/C16H10F9NO3S/c17-14(18,19)13(27,15(20,21)22)10-6-8-11(9-7-10)26(16(23,24)25)30(28,29)12-4-2-1-3-5-12/h1-9,27H
InChI_3D	1S/C16H10F9NO3S/c17-14(18,19)13(27,15(20,21)22)10-6-8-11(9-7-10)26(16(23,24)25)30(28,29)12-4-2-1-3-5-12/h1-9,27H
AuxInfo	1/0/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,21,22,23,24,25,26,27,28,29,17,20,18,19,30/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18,19,20,21,22)(23,24,25)(28,29)/CRV:30.6/rA:40cCCCCCCCCCCCCCCCCNOOOFFFFFFFFFSHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s13;s13;;s11s16;;;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.392,6.3931,0;-3.2595,4.8906,0;-1.5215,5.8905,0;-2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2566,5.8906,0;-1.5155,4.8854,0;0,2.0104,0;-4.7721,6.7656,0;-4.2721,7.6316,0;-5.6382,7.2656,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-5.2721,5.8996,0;-5.1382,8.1316,0;-3.4061,7.1316,0;-3.7721,8.4976,0;-6.1382,6.3996,0;-5.1382,8.1316,0;-6.5042,7.7656,0;.366,5.3764,0;1.366,3.6444,0;1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.8931,0;-3.6929,4.6412,0;-1.0892,6.1418,0;-2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0221,5.4666,0;
Duplicates	CHEMBL5192460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192460.sdf