CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07114 (6479)

Formula C₈H₉NO₄S

MW 215.22

InChIKey SROHFTOYGFCJAF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 -0.08

logP 1.9101

PSA 91.85

MR 51.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.39533

PM7_Total_Energy_ev -2648.45427

PM7_Electronic_Energy_ev -13938.0677

PM7_Dipole_Debye 5.34455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 218.36

PM7_COSMO_Volue_cubic_ang 230.66

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -5.4035

PM7_Electronigativity_ev 5.4035

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 3.324355260161676

OPENEYE_Name 4-(methanesulfonamido)benzoic acid

SMILES c1cc(ccc1C(=O)O)NS(=O)(=O)C

Canonical_SMILES OC(=O)c1ccc(cc1)NS(=O)(=O)C

InChI 1/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,13,11,12,14/E:(2,3)(4,5)(10,11)(12,13)/F:8,1,2,3,4,5,6,7,9,13,10,11,12,14/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:23nCCCCCCCCNOOOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;d7;;;s7;s8s9d11d12;s1;s2;s3;s4;s8;s8;s8;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,4.7604,0;0,3.7604,0;-.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;.866,-1.5,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.433,4.0104,0;.866,-2,0;

Duplicates DB07114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.sdf

Formula	C₈H₉NO₄S
MW	215.22
InChIKey	SROHFTOYGFCJAF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	-0.08
logP	1.9101
PSA	91.85
MR	51.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.39533
PM7_Total_Energy_ev	-2648.45427
PM7_Electronic_Energy_ev	-13938.0677
PM7_Dipole_Debye	5.34455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	218.36
PM7_COSMO_Volue_cubic_ang	230.66
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-5.4035
PM7_Electronigativity_ev	5.4035
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	3.324355260161676
OPENEYE_Name	4-(methanesulfonamido)benzoic acid
SMILES	c1cc(ccc1C(=O)O)NS(=O)(=O)C
Canonical_SMILES	OC(=O)c1ccc(cc1)NS(=O)(=O)C
InChI	1/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,13,11,12,14/E:(2,3)(4,5)(10,11)(12,13)/F:8,1,2,3,4,5,6,7,9,13,10,11,12,14/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:23nCCCCCCCCNOOOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;d7;;;s7;s8s9d11d12;s1;s2;s3;s4;s8;s8;s8;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,4.7604,0;0,3.7604,0;-.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;.866,-1.5,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.433,4.0104,0;.866,-2,0;
Duplicates	DB07114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07114.sdf