CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02763_t0 (3034)

Formula C₇H₅NO₄S

MW 199.18

InChIKey GANZODCWZFAEGN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 1.9963

PSA 125.76

MR 47.8948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.18611

PM7_Total_Energy_ev -2468.37102

PM7_Electronic_Energy_ev -12223.95079

PM7_Dipole_Debye 5.19546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 200.64

PM7_COSMO_Volue_cubic_ang 207.01

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 4.077246658527182

OPENEYE_Name 2-nitro-5-sulfanyl-benzoic acid

SMILES c1cc(cc(c1[N+](=O)[O-])C(=O)O)S

Canonical_SMILES Sc1ccc(c(c1)C(=O)O)[N](=O)O

InChI 1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/f/h9H

InChI_3D 1S/C7H6NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,10,12,9,11,13/E:(9,10)(11,12)/F:2,1,3,6,4,5,7,8,12,10,9,11,13/E:(11,12)/CRV:8.5/rA:18nCCCCCCCN+O-OOOSHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s8;d7;d8;s7;s6;s1;s2;s3;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.433,3.2604,0;

Duplicates DB02763_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.sdf

Formula	C₇H₅NO₄S
MW	199.18
InChIKey	GANZODCWZFAEGN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	1.9963
PSA	125.76
MR	47.8948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.18611
PM7_Total_Energy_ev	-2468.37102
PM7_Electronic_Energy_ev	-12223.95079
PM7_Dipole_Debye	5.19546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	200.64
PM7_COSMO_Volue_cubic_ang	207.01
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	4.077246658527182
OPENEYE_Name	2-nitro-5-sulfanyl-benzoic acid
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)O)S
Canonical_SMILES	Sc1ccc(c(c1)C(=O)O)[N](=O)O
InChI	1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/f/h9H
InChI_3D	1S/C7H6NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,10,12,9,11,13/E:(9,10)(11,12)/F:2,1,3,6,4,5,7,8,12,10,9,11,13/E:(11,12)/CRV:8.5/rA:18nCCCCCCCN+O-OOOSHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s8;d7;d8;s7;s6;s1;s2;s3;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.433,3.2604,0;
Duplicates	DB02763_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t0.sdf