CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12263 (10013)

Formula C₉H₈ClF₆NO₃S₂

MW 391.74

InChIKey PSXOKXJMVRSARX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.2532

PSA 103.02

MR 65.9965

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.6226

PM7_Total_Energy_ev -5700.19191

PM7_Electronic_Energy_ev -35187.73497

PM7_Dipole_Debye 2.85004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 292.29

PM7_COSMO_Volue_cubic_ang 351.5

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.542

PM7_Electronigativity_ev 5.542

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.6730165032288924

OPENEYE_Name 5-chloro-~{N}-[(1~{S})-3,3,3-trifluoro-1-(hydroxymethyl)-2-(trifluoromethyl)propyl]thiophene-2-sulfonamide

SMILES c1cc(sc1S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES OC[C@H](C(C(F)(F)F)C(F)(F)F)NS(=O)(=O)c1ccc(s1)Cl

InChI 1/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2

InChI_3D 1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1

AuxInfo 1/0/N:2,1,5,7,4,3,6,8,9,22,14,15,16,17,18,19,10,13,11,12,20,21/E:(8,9)(11,12,13,14,15,16)(19,20)/CRV:22.6/rA:30cCCCCCCCCCNOOOFFFFFFSSClHHHHHHHH/rB:s1;d1;d2;;;s5s6;s6;s6;s7;;;s5;s8;s8;s8;s9;s9;s9;s3s4;s3s10d11d12;s4;s1;s2;s5;s5;s6;s7;s10;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3952,2.3388,0;-2.6255,3.5252,0;-2.4172,2.5471,0;-1.6474,3.7335,0;-2.8338,4.5032,0;-2.2089,1.5691,0;-1.5663,.3092,0;-.9491,2.2116,0;-4.3733,2.1305,0;-1.8557,4.7116,0;-1.4391,2.7554,0;-.6694,3.9418,0;-3.8119,4.2949,0;-1.8557,4.7116,0;-3.0421,5.4813,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.2911,1.8498,0;-3.4994,2.8278,0;-3.1145,3.421,0;-1.9282,2.6513,0;-2.5803,1.2343,0;-4.5276,1.6549,0;

Duplicates DB12263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.sdf

Formula	C₉H₈ClF₆NO₃S₂
MW	391.74
InChIKey	PSXOKXJMVRSARX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.2532
PSA	103.02
MR	65.9965
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.6226
PM7_Total_Energy_ev	-5700.19191
PM7_Electronic_Energy_ev	-35187.73497
PM7_Dipole_Debye	2.85004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	292.29
PM7_COSMO_Volue_cubic_ang	351.5
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.542
PM7_Electronigativity_ev	5.542
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.6730165032288924
OPENEYE_Name	5-chloro-~{N}-[(1~{S})-3,3,3-trifluoro-1-(hydroxymethyl)-2-(trifluoromethyl)propyl]thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	OC[C@H](C(C(F)(F)F)C(F)(F)F)NS(=O)(=O)c1ccc(s1)Cl
InChI	1/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2
InChI_3D	1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1
AuxInfo	1/0/N:2,1,5,7,4,3,6,8,9,22,14,15,16,17,18,19,10,13,11,12,20,21/E:(8,9)(11,12,13,14,15,16)(19,20)/CRV:22.6/rA:30cCCCCCCCCCNOOOFFFFFFSSClHHHHHHHH/rB:s1;d1;d2;;;s5s6;s6;s6;s7;;;s5;s8;s8;s8;s9;s9;s9;s3s4;s3s10d11d12;s4;s1;s2;s5;s5;s6;s7;s10;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3952,2.3388,0;-2.6255,3.5252,0;-2.4172,2.5471,0;-1.6474,3.7335,0;-2.8338,4.5032,0;-2.2089,1.5691,0;-1.5663,.3092,0;-.9491,2.2116,0;-4.3733,2.1305,0;-1.8557,4.7116,0;-1.4391,2.7554,0;-.6694,3.9418,0;-3.8119,4.2949,0;-1.8557,4.7116,0;-3.0421,5.4813,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.2911,1.8498,0;-3.4994,2.8278,0;-3.1145,3.421,0;-1.9282,2.6513,0;-2.5803,1.2343,0;-4.5276,1.6549,0;
Duplicates	DB12263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12263.sdf