CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20700 (7262)

Formula C₁₀H₉NO₃S

MW 223.25

InChIKey SEMRCUIXRUXGJX-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 3.3307

PSA 88.77

MR 58.2112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.27871

PM7_Total_Energy_ev -2598.59938

PM7_Electronic_Energy_ev -14443.22601

PM7_Dipole_Debye 6.90681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 227.24

PM7_COSMO_Volue_cubic_ang 238.79

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.120153937947494

OPENEYE_Name 6-aminonaphthalene-2-sulfonic acid

SMILES c1cc(cc2c1cc(cc2)S(=O)(=O)O)N

Canonical_SMILES Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O

InChI 1/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;-1.2987,-.2518,0;5.2051,2.5084,0;

Duplicates ChEBI20700

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.sdf

Formula	C₁₀H₉NO₃S
MW	223.25
InChIKey	SEMRCUIXRUXGJX-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	3.3307
PSA	88.77
MR	58.2112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.27871
PM7_Total_Energy_ev	-2598.59938
PM7_Electronic_Energy_ev	-14443.22601
PM7_Dipole_Debye	6.90681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	227.24
PM7_COSMO_Volue_cubic_ang	238.79
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.120153937947494
OPENEYE_Name	6-aminonaphthalene-2-sulfonic acid
SMILES	c1cc(cc2c1cc(cc2)S(=O)(=O)O)N
Canonical_SMILES	Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O
InChI	1/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;-1.2987,-.2518,0;5.2051,2.5084,0;
Duplicates	ChEBI20700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20700.sdf