CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06951 (6283)

Formula C₁₃H₁₇NO₆S

MW 315.34

InChIKey KPHLTCNXHCHMOW-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.5

logP 2.309

PSA 129.15

MR 74.8823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.89489

PM7_Total_Energy_ev -3961.98242

PM7_Electronic_Energy_ev -28033.82341

PM7_Dipole_Debye 5.20171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 302.25

PM7_COSMO_Volue_cubic_ang 360.41

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 2.8379966722129786

OPENEYE_Name (2~{R},3~{S})-2-ethyl-3-(p-tolylsulfonylamino)butanedioic acid

SMILES c1cc(ccc1C)S(=O)(=O)NC(C(=O)O)C(C(=O)O)CC

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

InChI 1/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

AuxInfo 1/1/N:10,9,11,1,2,3,4,5,6,12,13,7,8,14,15,19,16,20,17,18,21/E:(4,5)(6,7)(15,16)(17,18)(19,20)/F:10,9,11,1,2,3,4,5,6,12,13,7,8,14,19,15,20,16,17,18,21/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:38cCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s7s11;s8s12;s13;d7;d8;;;s7;s8;s6s14d17d18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.2321,4.1444,0;-.366,5.3764,0;0,-1,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,4.5104,0;0,4.0104,0;-1.7321,3.2783,0;-.866,6.2425,0;1,3.0104,0;-1,3.0104,0;-3.2321,4.1444,0;.634,5.3764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-3.8971,6.2604,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.116,4.0774,0;.433,4.2604,0;-3.4821,3.7114,0;.884,5.8094,0;

Duplicates DB06951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.sdf

Formula	C₁₃H₁₇NO₆S
MW	315.34
InChIKey	KPHLTCNXHCHMOW-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.5
logP	2.309
PSA	129.15
MR	74.8823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.89489
PM7_Total_Energy_ev	-3961.98242
PM7_Electronic_Energy_ev	-28033.82341
PM7_Dipole_Debye	5.20171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	302.25
PM7_COSMO_Volue_cubic_ang	360.41
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	2.8379966722129786
OPENEYE_Name	(2~{R},3~{S})-2-ethyl-3-(p-tolylsulfonylamino)butanedioic acid
SMILES	c1cc(ccc1C)S(=O)(=O)NC(C(=O)O)C(C(=O)O)CC
Canonical_SMILES	CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
InChI	1/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
AuxInfo	1/1/N:10,9,11,1,2,3,4,5,6,12,13,7,8,14,15,19,16,20,17,18,21/E:(4,5)(6,7)(15,16)(17,18)(19,20)/F:10,9,11,1,2,3,4,5,6,12,13,7,8,14,19,15,20,16,17,18,21/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:38cCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s7s11;s8s12;s13;d7;d8;;;s7;s8;s6s14d17d18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.2321,4.1444,0;-.366,5.3764,0;0,-1,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,4.5104,0;0,4.0104,0;-1.7321,3.2783,0;-.866,6.2425,0;1,3.0104,0;-1,3.0104,0;-3.2321,4.1444,0;.634,5.3764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-3.8971,6.2604,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.116,4.0774,0;.433,4.2604,0;-3.4821,3.7114,0;.884,5.8094,0;
Duplicates	DB06951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06951.sdf