CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30895 (8992)

Formula C₁₀H₈O₃S

MW 208.23

InChIKey PSZYNBSKGUBXEH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 3.1673

PSA 62.75

MR 53.8068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.00497

PM7_Total_Energy_ev -2398.51069

PM7_Electronic_Energy_ev -13168.3474

PM7_Dipole_Debye 4.71752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 207.92

PM7_COSMO_Volue_cubic_ang 221.33

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.5709586818757924

OPENEYE_Name naphthalene-1-sulfonic acid

SMILES c1ccc2c(c1)cccc2S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1cccc2c1cccc2

InChI 1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14/E:(11,12,13)/F:1,2,3,4,6,5,7,8,9,10,13,11,12,14/E:(12,13)/CRV:14.6/rA:22nCCCCCCCCCCOOOSHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s10d11d12s13;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.1602,4.5112,0;

Duplicates ChEBI30895

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.sdf

Formula	C₁₀H₈O₃S
MW	208.23
InChIKey	PSZYNBSKGUBXEH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	3.1673
PSA	62.75
MR	53.8068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.00497
PM7_Total_Energy_ev	-2398.51069
PM7_Electronic_Energy_ev	-13168.3474
PM7_Dipole_Debye	4.71752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	207.92
PM7_COSMO_Volue_cubic_ang	221.33
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.5709586818757924
OPENEYE_Name	naphthalene-1-sulfonic acid
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1cccc2c1cccc2
InChI	1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14/E:(11,12,13)/F:1,2,3,4,6,5,7,8,9,10,13,11,12,14/E:(12,13)/CRV:14.6/rA:22nCCCCCCCCCCOOOSHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s10d11d12s13;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.1602,4.5112,0;
Duplicates	ChEBI30895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30895.sdf