CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36334 (11795)

Formula C₁₀H₈O₉S₃

MW 368.35

InChIKey INMHJULHWVWVFN-NIBQDQHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.28

logP 3.8223

PSA 188.25

MR 73.5244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.66168

PM7_Total_Energy_ev -4523.97145

PM7_Electronic_Energy_ev -29325.28053

PM7_Dipole_Debye 6.59091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -2.256

PM7_COSMO_Area_square_ang 298.02

PM7_COSMO_Volue_cubic_ang 336.3

PM7_Electron_Affinity_ev 2.256

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -6.1885

PM7_Electronigativity_ev 6.1885

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 4.86936201525747

OPENEYE_Name naphthalene-1,3,5-trisulfonic acid

SMILES c1cc2c(cc(cc2S(=O)(=O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O

InChI 1/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H

InChI_3D 1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,13,14,18,11,12,17,15,16,19,21,20,22/E:(11,12,13)(14,15,16)(17,18,19)/F:1,2,3,4,5,9,6,7,8,10,18,13,14,17,11,12,19,15,16,21,20,22/E:(12,13)(15,16)(18,19)/CRV:20.6,21.6,22.6/rA:30nCCCCCCCCCCOOOOOOOOOSSSHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3s7;s4d5;s5d6;;;;;;;;;;s8d11d12s17;s9d13d14s18;s10d15d16s19;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;.8679,-.4978,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;2.6038,-.4989,0;-.1321,3.2635,0;1.8679,3.2635,0;3.8392,2.374,0;4.8396,.6422,0;3.6036,-2.249,0;1.6036,-2.2488,0;.8679,4.2635,0;5.2053,2.0084,0;2.6035,-3.2489,0;.8679,3.2635,0;4.3394,1.5081,0;2.6036,-2.2489,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.5999,2.0124,0;3.9078,-.2479,0;.4349,4.5135,0;5.2051,2.5084,0;3.0365,-3.499,0;

Duplicates ChEBI36334

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.sdf

Formula	C₁₀H₈O₉S₃
MW	368.35
InChIKey	INMHJULHWVWVFN-NIBQDQHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.28
logP	3.8223
PSA	188.25
MR	73.5244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.66168
PM7_Total_Energy_ev	-4523.97145
PM7_Electronic_Energy_ev	-29325.28053
PM7_Dipole_Debye	6.59091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-2.256
PM7_COSMO_Area_square_ang	298.02
PM7_COSMO_Volue_cubic_ang	336.3
PM7_Electron_Affinity_ev	2.256
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-6.1885
PM7_Electronigativity_ev	6.1885
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	4.86936201525747
OPENEYE_Name	naphthalene-1,3,5-trisulfonic acid
SMILES	c1cc2c(cc(cc2S(=O)(=O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O
InChI	1/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H
InChI_3D	1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,13,14,18,11,12,17,15,16,19,21,20,22/E:(11,12,13)(14,15,16)(17,18,19)/F:1,2,3,4,5,9,6,7,8,10,18,13,14,17,11,12,19,15,16,21,20,22/E:(12,13)(15,16)(18,19)/CRV:20.6,21.6,22.6/rA:30nCCCCCCCCCCOOOOOOOOOSSSHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3s7;s4d5;s5d6;;;;;;;;;;s8d11d12s17;s9d13d14s18;s10d15d16s19;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;.8679,-.4978,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;2.6038,-.4989,0;-.1321,3.2635,0;1.8679,3.2635,0;3.8392,2.374,0;4.8396,.6422,0;3.6036,-2.249,0;1.6036,-2.2488,0;.8679,4.2635,0;5.2053,2.0084,0;2.6035,-3.2489,0;.8679,3.2635,0;4.3394,1.5081,0;2.6036,-2.2489,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.5999,2.0124,0;3.9078,-.2479,0;.4349,4.5135,0;5.2051,2.5084,0;3.0365,-3.499,0;
Duplicates	ChEBI36334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36334.sdf