CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01145_s0 (1341)

Formula C₁₄H₁₆N₂O₆S₃

MW 404.47

InChIKey NEDPPCHNEOMTJV-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 4.6598

PSA 179.6

MR 96.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.98243

PM7_Total_Energy_ev -4608.57164

PM7_Electronic_Energy_ev -31422.86021

PM7_Dipole_Debye 5.09432

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 383.15

PM7_COSMO_Volue_cubic_ang 422.25

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.1795977679609395

OPENEYE_Name (~{R})-[4-[4-[[(~{R})-hydroxysulfinyl]methylamino]phenyl]sulfonylanilino]methanesulfinic acid

SMILES c1cc(ccc1NCS(=O)O)S(=O)(=O)c2ccc(cc2)NCS(=O)O

Canonical_SMILES O[S@@](=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC[S@](=O)O

InChI 1/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,21,18,22,19,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,21,17,22,18,19,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCNNOOOOOOSSSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s13;s10s14;;;;;;;s13d17s21;s14d18s22;s11s12d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;.866,-1.5,0;-.866,7.5208,0;0,-1,0;0,7.0208,0;2.5981,-1.5,0;-2.5981,7.5208,0;-1,3.0104,0;1,3.0104,0;1.7321,-3,0;-1.7321,9.0208,0;1.7321,-2,0;-1.7321,8.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.116,-1.067,0;.616,-1.933,0;-1.116,7.0878,0;-.616,7.9538,0;-.433,-1.25,0;.433,7.2708,0;2.1651,-3.25,0;-2.1651,9.2708,0;

Duplicates DB01145_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.sdf

Formula	C₁₄H₁₆N₂O₆S₃
MW	404.47
InChIKey	NEDPPCHNEOMTJV-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	4.6598
PSA	179.6
MR	96.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.98243
PM7_Total_Energy_ev	-4608.57164
PM7_Electronic_Energy_ev	-31422.86021
PM7_Dipole_Debye	5.09432
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	383.15
PM7_COSMO_Volue_cubic_ang	422.25
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.1795977679609395
OPENEYE_Name	(~{R})-[4-[4-[[(~{R})-hydroxysulfinyl]methylamino]phenyl]sulfonylanilino]methanesulfinic acid
SMILES	c1cc(ccc1NCS(=O)O)S(=O)(=O)c2ccc(cc2)NCS(=O)O
Canonical_SMILES	O[S@@](=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC[S@](=O)O
InChI	1/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,21,18,22,19,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,21,17,22,18,19,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCNNOOOOOOSSSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s13;s10s14;;;;;;;s13d17s21;s14d18s22;s11s12d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;.866,-1.5,0;-.866,7.5208,0;0,-1,0;0,7.0208,0;2.5981,-1.5,0;-2.5981,7.5208,0;-1,3.0104,0;1,3.0104,0;1.7321,-3,0;-1.7321,9.0208,0;1.7321,-2,0;-1.7321,8.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.116,-1.067,0;.616,-1.933,0;-1.116,7.0878,0;-.616,7.9538,0;-.433,-1.25,0;.433,7.2708,0;2.1651,-3.25,0;-2.1651,9.2708,0;
Duplicates	DB01145_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01145_s0.sdf