CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193450_s0 (106790)

Formula C₁₆H₁₄O₉S

MW 382.34

InChIKey KFGCAQLHWWHIHV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 2.6916

PSA 147.97

MR 87.6603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.3706

PM7_Total_Energy_ev -4987.90245

PM7_Electronic_Energy_ev -37136.77547

PM7_Dipole_Debye 7.01771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 389.91

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.2527362957779333

OPENEYE_Name [(2~{S},3~{S})-5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-chroman-3-yl] hydrogen sulfate

SMILES c1cc(cc(c1)OC)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O

Canonical_SMILES COc1cccc(c1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1OS(=O)(=O)O)O

InChI 1/C16H14O9S/c1-23-10-4-2-3-8(5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,15-18H,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H14O9S/c1-23-10-4-2-3-8(5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,15-18H,1H3,(H,20,21,22)/t15-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,6,5,8,11,10,12,9,7,13,14,15,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,4,6,5,8,11,10,12,9,7,13,14,15,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;s8;s13s14;;d13;;;s9s14;s11;s12;;s10s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s21;s22;s23;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.7476,-3.5315,0;2.8815,4.4287,0;4.0695,-1.6499,0;4.4085,-2.5907,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;

Duplicates ChEBI193450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.sdf

Formula	C₁₆H₁₄O₉S
MW	382.34
InChIKey	KFGCAQLHWWHIHV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	2.6916
PSA	147.97
MR	87.6603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.3706
PM7_Total_Energy_ev	-4987.90245
PM7_Electronic_Energy_ev	-37136.77547
PM7_Dipole_Debye	7.01771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	389.91
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.2527362957779333
OPENEYE_Name	[(2~{S},3~{S})-5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-chroman-3-yl] hydrogen sulfate
SMILES	c1cc(cc(c1)OC)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O
Canonical_SMILES	COc1cccc(c1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1OS(=O)(=O)O)O
InChI	1/C16H14O9S/c1-23-10-4-2-3-8(5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,15-18H,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H14O9S/c1-23-10-4-2-3-8(5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,15-18H,1H3,(H,20,21,22)/t15-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,6,5,8,11,10,12,9,7,13,14,15,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,4,6,5,8,11,10,12,9,7,13,14,15,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;s8;s13s14;;d13;;;s9s14;s11;s12;;s10s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s21;s22;s23;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.7476,-3.5315,0;2.8815,4.4287,0;4.0695,-1.6499,0;4.4085,-2.5907,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;
Duplicates	ChEBI193450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193450_s0.sdf