CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19024 (7072)

Formula C₁₀H₉NO₄S

MW 239.25

InChIKey RXCMFQDTWCCLBL-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 3.0363

PSA 109

MR 60.2342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.12321

PM7_Total_Energy_ev -2893.74148

PM7_Electronic_Energy_ev -16860.06794

PM7_Dipole_Debye 5.50245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 228.13

PM7_COSMO_Volue_cubic_ang 244.35

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 3.1980042136787854

OPENEYE_Name 4-amino-3-hydroxy-naphthalene-1-sulfonic acid

SMILES c1ccc2c(c1)c(c(cc2S(=O)(=O)O)O)N

Canonical_SMILES Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O

InChI 1/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/f/h13H

InChI_3D 1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

AuxInfo 1/1/N:2,1,4,3,5,7,6,9,10,8,11,14,12,13,15,16/E:(13,14,15)/F:2,1,4,3,5,7,6,9,10,8,11,14,15,12,13,16/E:(14,15)/CRV:16.6/rA:25nCCCCCCCCCCNOOOOSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;s5d8;d5s7;s8;;;s9;;s10d12d13s15;s1;s2;s3;s4;s5;s11;s11;s14;s15;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6038,-.4989,0;2.5985,2.5124,0;3.6036,-2.249,0;1.6036,-2.2488,0;4.3394,1.5081,0;2.6035,-3.2489,0;2.6036,-2.2489,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;3.9078,-.2478,0;3.0309,2.7636,0;2.1648,2.7612,0;4.3393,2.0081,0;3.0365,-3.499,0;

Duplicates ChEBI19024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.sdf

Formula	C₁₀H₉NO₄S
MW	239.25
InChIKey	RXCMFQDTWCCLBL-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	3.0363
PSA	109
MR	60.2342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.12321
PM7_Total_Energy_ev	-2893.74148
PM7_Electronic_Energy_ev	-16860.06794
PM7_Dipole_Debye	5.50245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	228.13
PM7_COSMO_Volue_cubic_ang	244.35
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	3.1980042136787854
OPENEYE_Name	4-amino-3-hydroxy-naphthalene-1-sulfonic acid
SMILES	c1ccc2c(c1)c(c(cc2S(=O)(=O)O)O)N
Canonical_SMILES	Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O
InChI	1/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/f/h13H
InChI_3D	1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
AuxInfo	1/1/N:2,1,4,3,5,7,6,9,10,8,11,14,12,13,15,16/E:(13,14,15)/F:2,1,4,3,5,7,6,9,10,8,11,14,15,12,13,16/E:(14,15)/CRV:16.6/rA:25nCCCCCCCCCCNOOOOSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;s5d8;d5s7;s8;;;s9;;s10d12d13s15;s1;s2;s3;s4;s5;s11;s11;s14;s15;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6038,-.4989,0;2.5985,2.5124,0;3.6036,-2.249,0;1.6036,-2.2488,0;4.3394,1.5081,0;2.6035,-3.2489,0;2.6036,-2.2489,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;3.9078,-.2478,0;3.0309,2.7636,0;2.1648,2.7612,0;4.3393,2.0081,0;3.0365,-3.499,0;
Duplicates	ChEBI19024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19024.sdf