CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07080 (6435)

Formula C₁₇H₁₂F₉NO₃S

MW 481.35

InChIKey SGIWFELWJPNFDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 4.53

logP 5.8372

PSA 65.99

MR 89.4618

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.97538

PM7_Total_Energy_ev -7690.72181

PM7_Electronic_Energy_ev -54667.27264

PM7_Dipole_Debye 5.75171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 363.36

PM7_COSMO_Volue_cubic_ang 462.66

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -5.606

PM7_Electronigativity_ev 5.606

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 3.4903638382940914

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

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

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

InChI 1/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

InChI_3D 1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

AuxInfo 1/0/N:1,2,3,8,9,4,5,6,7,13,10,11,12,15,14,16,17,22,23,24,25,26,27,28,29,30,18,21,19,20,31/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19,20)(21,22,23,24,25,26)(29,30)/CRV:31.6/rA:43cCCCCCCCCCCCCCCCCCNOOOFFFFFFFFFSHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s10;s13;s14;s14;s11s13;;;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s21;/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;.866,4.5104,0;-4.7721,6.7656,0;1.7321,5.0104,0;-4.2721,7.6316,0;-5.6382,7.2656,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-5.2721,5.8996,0;1.2321,5.8764,0;2.2321,4.1444,0;2.5981,5.5104,0;-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;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;1.116,4.0774,0;.616,4.9434,0;-5.0221,5.4666,0;

Duplicates DB07080

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.sdf

Formula	C₁₇H₁₂F₉NO₃S
MW	481.35
InChIKey	SGIWFELWJPNFDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	4.53
logP	5.8372
PSA	65.99
MR	89.4618
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.97538
PM7_Total_Energy_ev	-7690.72181
PM7_Electronic_Energy_ev	-54667.27264
PM7_Dipole_Debye	5.75171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	363.36
PM7_COSMO_Volue_cubic_ang	462.66
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-5.606
PM7_Electronigativity_ev	5.606
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	3.4903638382940914
OPENEYE_Name	~{N}-(2,2,2-trifluoroethyl)-~{N}-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)N(c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)CC(F)(F)F
Canonical_SMILES	FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
InChI	1/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChI_3D	1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
AuxInfo	1/0/N:1,2,3,8,9,4,5,6,7,13,10,11,12,15,14,16,17,22,23,24,25,26,27,28,29,30,18,21,19,20,31/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19,20)(21,22,23,24,25,26)(29,30)/CRV:31.6/rA:43cCCCCCCCCCCCCCCCCCNOOOFFFFFFFFFSHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s10;s13;s14;s14;s11s13;;;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s21;/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;.866,4.5104,0;-4.7721,6.7656,0;1.7321,5.0104,0;-4.2721,7.6316,0;-5.6382,7.2656,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-5.2721,5.8996,0;1.2321,5.8764,0;2.2321,4.1444,0;2.5981,5.5104,0;-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;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;1.116,4.0774,0;.616,4.9434,0;-5.0221,5.4666,0;
Duplicates	DB07080
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07080.sdf