CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01128_s0 (1320)

Formula C₁₈H₁₄F₄N₂O₄S

MW 430.38

InChIKey LKJPYSCBVHEWIU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.03338

PSA 115.64

MR 93.8585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.75944

PM7_Total_Energy_ev -5992.73201

PM7_Electronic_Energy_ev -41997.59488

PM7_Dipole_Debye 9.28772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 386.96

PM7_COSMO_Volue_cubic_ang 449.15

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.612

PM7_Electronigativity_ev 5.612

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.73423571259189

OPENEYE_Name (2~{R})-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(C)(CS(=O)(=O)c2ccc(cc2)F)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](CS(=O)(=O)c1ccc(cc1)F)(O)C

InChI 1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1

AuxInfo 1/1/N:15,2,4,5,3,6,7,8,1,16,9,12,11,13,10,14,18,17,25,26,27,28,19,20,21,24,22,23,29/E:(3,4)(6,7)(20,21,22)(27,28)/F:m/E:m/CRV:29.6/rA:43cCCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2;s8d9;s3d8;s4d5;s6d7;;;;s10;s14s15s16;t1;s11s14;d14;;;s18;s12;s17;s17;s17;s13s16d22d23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s20;s24;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-.0015,9.0233,0;1.7335,9.0233,0;-.0015,8.0181,0;1.7335,8.0181,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;.866,9.5208,0;.866,7.5104,0;.866,3.5104,0;1.866,4.5104,0;.866,5.5104,0;1.7328,-.0038,0;.866,4.5104,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;-.134,6.5104,0;1.866,6.5104,0;-.134,4.5104,0;.866,10.5208,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;.866,6.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.4341,9.2739,0;2.1662,9.2739,0;-.4352,7.7694,0;2.1673,7.7694,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;-.433,3.2604,0;-.384,4.9434,0;

Duplicates DB01128_s0;DB02932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.sdf

Formula	C₁₈H₁₄F₄N₂O₄S
MW	430.38
InChIKey	LKJPYSCBVHEWIU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.03338
PSA	115.64
MR	93.8585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.75944
PM7_Total_Energy_ev	-5992.73201
PM7_Electronic_Energy_ev	-41997.59488
PM7_Dipole_Debye	9.28772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	386.96
PM7_COSMO_Volue_cubic_ang	449.15
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.612
PM7_Electronigativity_ev	5.612
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.73423571259189
OPENEYE_Name	(2~{R})-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(C)(CS(=O)(=O)c2ccc(cc2)F)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](CS(=O)(=O)c1ccc(cc1)F)(O)C
InChI	1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
AuxInfo	1/1/N:15,2,4,5,3,6,7,8,1,16,9,12,11,13,10,14,18,17,25,26,27,28,19,20,21,24,22,23,29/E:(3,4)(6,7)(20,21,22)(27,28)/F:m/E:m/CRV:29.6/rA:43cCCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2;s8d9;s3d8;s4d5;s6d7;;;;s10;s14s15s16;t1;s11s14;d14;;;s18;s12;s17;s17;s17;s13s16d22d23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s20;s24;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-.0015,9.0233,0;1.7335,9.0233,0;-.0015,8.0181,0;1.7335,8.0181,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;.866,9.5208,0;.866,7.5104,0;.866,3.5104,0;1.866,4.5104,0;.866,5.5104,0;1.7328,-.0038,0;.866,4.5104,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;-.134,6.5104,0;1.866,6.5104,0;-.134,4.5104,0;.866,10.5208,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;.866,6.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.4341,9.2739,0;2.1662,9.2739,0;-.4352,7.7694,0;2.1673,7.7694,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;-.433,3.2604,0;-.384,4.9434,0;
Duplicates	DB01128_s0;DB02932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01128_s0.sdf