CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08156 (7724)

Formula C₉H₁₁NO₄S

MW 229.25

InChIKey JUEONDBIBADVGD-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 2.1323

PSA 105.84

MR 53.7882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.02964

PM7_Total_Energy_ev -2798.57843

PM7_Electronic_Energy_ev -15143.44891

PM7_Dipole_Debye 4.0445

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.317

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 241.81

PM7_COSMO_Volue_cubic_ang 252.16

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 10.317

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 3.133649232444767

OPENEYE_Name 3-(4-sulfamoylphenyl)propanoic acid

SMILES c1cc(ccc1CCC(=O)O)S(=O)(=O)N

Canonical_SMILES OC(=O)CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)/f/h11H,10H2

InChI_3D 1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,10,11,14,12,13,15/E:(1,2)(4,5)(11,12)(13,14)/F:1,2,8,3,4,9,5,6,7,10,14,11,12,13,15/E:(1,2)(4,5)(13,14)/CRV:15.6/rA:26nCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;;;s7;s6s10d12d13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;0,4.0104,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;.866,-3.5,0;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;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.866,-4,0;

Duplicates DB08156

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.sdf

Formula	C₉H₁₁NO₄S
MW	229.25
InChIKey	JUEONDBIBADVGD-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	2.1323
PSA	105.84
MR	53.7882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.02964
PM7_Total_Energy_ev	-2798.57843
PM7_Electronic_Energy_ev	-15143.44891
PM7_Dipole_Debye	4.0445
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.317
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	241.81
PM7_COSMO_Volue_cubic_ang	252.16
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	10.317
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	3.133649232444767
OPENEYE_Name	3-(4-sulfamoylphenyl)propanoic acid
SMILES	c1cc(ccc1CCC(=O)O)S(=O)(=O)N
Canonical_SMILES	OC(=O)CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)/f/h11H,10H2
InChI_3D	1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,10,11,14,12,13,15/E:(1,2)(4,5)(11,12)(13,14)/F:1,2,8,3,4,9,5,6,7,10,14,11,12,13,15/E:(1,2)(4,5)(13,14)/CRV:15.6/rA:26nCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;;;s7;s6s10d12d13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;0,4.0104,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;.866,-3.5,0;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;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.866,-4,0;
Duplicates	DB08156
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08156.sdf