CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07446 (6892)

Formula C₁₈H₂₁NO₄S

MW 347.43

InChIKey FBSVJQQVDISETN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 4.6029

PSA 91.85

MR 93.5805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.80041

PM7_Total_Energy_ev -4038.72753

PM7_Electronic_Energy_ev -31007.90646

PM7_Dipole_Debye 5.90038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 347.58

PM7_COSMO_Volue_cubic_ang 413.68

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 3.0690010171790236

OPENEYE_Name (2~{R})-4-methyl-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

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

Canonical_SMILES CC(C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C

InChI 1/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,18,10,11,12,17,13,19,20,23,21,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(20,21)(22,23)/F:14,15,1,2,3,4,5,6,7,8,9,16,18,10,11,12,17,13,19,23,20,21,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:24.6/rA:45cCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s13s16;s14s15s16;s17;d13;;;s13;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.366,6.6548,0;-1,8.7529,0;-.634,10.1189,0;.366,8.3868,0;.866,7.5208,0;-.134,9.2529,0;0,7.0208,0;.866,5.7887,0;-1,6.0208,0;1,6.0208,0;2.366,6.6548,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.75,8.3198,0;-1.25,9.1859,0;-1.433,8.5029,0;-1.067,9.8689,0;-.201,10.3689,0;-.884,10.5519,0;-.067,8.1368,0;.799,8.6368,0;1.299,7.7708,0;.299,9.5029,0;-.433,7.2708,0;2.616,6.2218,0;

Duplicates DB07446

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.sdf

Formula	C₁₈H₂₁NO₄S
MW	347.43
InChIKey	FBSVJQQVDISETN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	4.6029
PSA	91.85
MR	93.5805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.80041
PM7_Total_Energy_ev	-4038.72753
PM7_Electronic_Energy_ev	-31007.90646
PM7_Dipole_Debye	5.90038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	347.58
PM7_COSMO_Volue_cubic_ang	413.68
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	3.0690010171790236
OPENEYE_Name	(2~{R})-4-methyl-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C
InChI	1/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,18,10,11,12,17,13,19,20,23,21,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(20,21)(22,23)/F:14,15,1,2,3,4,5,6,7,8,9,16,18,10,11,12,17,13,19,23,20,21,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:24.6/rA:45cCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s13s16;s14s15s16;s17;d13;;;s13;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.366,6.6548,0;-1,8.7529,0;-.634,10.1189,0;.366,8.3868,0;.866,7.5208,0;-.134,9.2529,0;0,7.0208,0;.866,5.7887,0;-1,6.0208,0;1,6.0208,0;2.366,6.6548,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.75,8.3198,0;-1.25,9.1859,0;-1.433,8.5029,0;-1.067,9.8689,0;-.201,10.3689,0;-.884,10.5519,0;-.067,8.1368,0;.799,8.6368,0;1.299,7.7708,0;.299,9.5029,0;-.433,7.2708,0;2.616,6.2218,0;
Duplicates	DB07446
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07446.sdf