CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01032 (1207)

Formula C₁₃H₁₉NO₄S

MW 285.36

InChIKey DBABZHXKTCFAPX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.2763

PSA 83.06

MR 73.4263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.5319

PM7_Total_Energy_ev -3397.72331

PM7_Electronic_Energy_ev -23243.05054

PM7_Dipole_Debye 5.12316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 297.9

PM7_COSMO_Volue_cubic_ang 339.88

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.5927660974415474

OPENEYE_Name 4-(dipropylsulfamoyl)benzoic acid

SMILES c1cc(ccc1C(=O)O)S(=O)(=O)N(CCC)CCC

Canonical_SMILES CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC

InChI 1/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,18,16,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:8,9,10,11,1,2,3,4,12,13,5,6,7,14,18,15,16,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:19.6/rA:38nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s12s13;d7;;;s7;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,5.5104,0;-2.5981,5.5104,0;1.7321,5.0104,0;-1.7321,5.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;-.866,-1.5,0;1,3.0104,0;-1,3.0104,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-3.0311,5.7604,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.616,4.9434,0;1.116,4.0774,0;-1.116,4.0774,0;-.616,4.9434,0;.866,-2,0;

Duplicates DB01032

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.sdf

Formula	C₁₃H₁₉NO₄S
MW	285.36
InChIKey	DBABZHXKTCFAPX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.2763
PSA	83.06
MR	73.4263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.5319
PM7_Total_Energy_ev	-3397.72331
PM7_Electronic_Energy_ev	-23243.05054
PM7_Dipole_Debye	5.12316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	297.9
PM7_COSMO_Volue_cubic_ang	339.88
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.5927660974415474
OPENEYE_Name	4-(dipropylsulfamoyl)benzoic acid
SMILES	c1cc(ccc1C(=O)O)S(=O)(=O)N(CCC)CCC
Canonical_SMILES	CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC
InChI	1/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,18,16,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:8,9,10,11,1,2,3,4,12,13,5,6,7,14,18,15,16,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:19.6/rA:38nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s12s13;d7;;;s7;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,5.5104,0;-2.5981,5.5104,0;1.7321,5.0104,0;-1.7321,5.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;-.866,-1.5,0;1,3.0104,0;-1,3.0104,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-3.0311,5.7604,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.616,4.9434,0;1.116,4.0774,0;-1.116,4.0774,0;-.616,4.9434,0;.866,-2,0;
Duplicates	DB01032
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01032.sdf