CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32147_m3 (10068)

Formula C₁₈H₁₃NO₈S₂

MW 435.42

InChIKey UJIDKYTZIQTXPM-KBGGMENSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 4.7866

PSA 156.85

MR 102.619

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.75541

PM7_Total_Energy_ev -5290.71247

PM7_Electronic_Energy_ev -38612.45289

PM7_Dipole_Debye 14.04401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.253

PM7_LUMO_Energy_ev 3.383

PM7_COSMO_Area_square_ang 394.2

PM7_COSMO_Volue_cubic_ang 447.26

PM7_Electron_Affinity_ev -3.383

PM7_Ionization_Energy_ev 4.253

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -0.435

PM7_Electronigativity_ev 0.435

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 0.024780644316396018

OPENEYE_Name [4-[2-pyridyl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate

SMILES c1ccnc(c1)C(c2ccc(cc2)OS(=O)(=O)[O-])c3ccc(cc3)OS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/p-2/fC18H13NO8S2/q-2

InChI_3D 1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

AuxInfo 1/1/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,22,23,21,24,25,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21,22,23,24,25)(26,27)(28,29)/gE:(1,2)/F:m/E:m/CRV:28.6,29.6/rA:42nCCCCCCCCCCCCCCCCCCNO-O-OOOOOOSSHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;;;;;;;s15;s16;s20d22d23s26;s21d24d25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-3.0061,6.7863,0;6.5212,6.7412,0;-2.0032,7.7833,0;-2.0091,5.7834,0;7.5182,5.7383,0;5.5182,5.7442,0;-1.0061,6.7804,0;6.5153,4.7413,0;-2.0061,6.7833,0;6.5182,5.7412,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;

Duplicates ChEBI32147_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.sdf

Formula	C₁₈H₁₃NO₈S₂
MW	435.42
InChIKey	UJIDKYTZIQTXPM-KBGGMENSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	4.7866
PSA	156.85
MR	102.619
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.75541
PM7_Total_Energy_ev	-5290.71247
PM7_Electronic_Energy_ev	-38612.45289
PM7_Dipole_Debye	14.04401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.253
PM7_LUMO_Energy_ev	3.383
PM7_COSMO_Area_square_ang	394.2
PM7_COSMO_Volue_cubic_ang	447.26
PM7_Electron_Affinity_ev	-3.383
PM7_Ionization_Energy_ev	4.253
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-0.435
PM7_Electronigativity_ev	0.435
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	0.024780644316396018
OPENEYE_Name	[4-[2-pyridyl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate
SMILES	c1ccnc(c1)C(c2ccc(cc2)OS(=O)(=O)[O-])c3ccc(cc3)OS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/p-2/fC18H13NO8S2/q-2
InChI_3D	1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
AuxInfo	1/1/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,22,23,21,24,25,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21,22,23,24,25)(26,27)(28,29)/gE:(1,2)/F:m/E:m/CRV:28.6,29.6/rA:42nCCCCCCCCCCCCCCCCCCNO-O-OOOOOOSSHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;;;;;;;s15;s16;s20d22d23s26;s21d24d25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-3.0061,6.7863,0;6.5212,6.7412,0;-2.0032,7.7833,0;-2.0091,5.7834,0;7.5182,5.7383,0;5.5182,5.7442,0;-1.0061,6.7804,0;6.5153,4.7413,0;-2.0061,6.7833,0;6.5182,5.7412,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;
Duplicates	ChEBI32147_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32147_m3.sdf