CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185065_s0 (99731)

Formula C₁₅H₁₆O₈S

MW 356.35

InChIKey RLIADVPCOATWDQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 2.1614

PSA 131.65

MR 85.4786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.60528

PM7_Total_Energy_ev -4596.19974

PM7_Electronic_Energy_ev -34303.50282

PM7_Dipole_Debye 9.70401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 320.35

PM7_COSMO_Volue_cubic_ang 380.53

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.4303925719816113

OPENEYE_Name [(3~{S})-3-hydroxy-4-(7-methoxy-2-oxo-chromen-8-yl)-2-methylene-butyl] hydrogen sulfate

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(=C)COS(=O)(=O)O)O)OC

Canonical_SMILES COc1ccc2c(c1C[C@@H](C(=C)COS(=O)(=O)O)O)oc(=O)cc2

InChI 1/C15H16O8S/c1-9(8-22-24(18,19)20)12(16)7-11-13(21-2)5-3-10-4-6-14(17)23-15(10)11/h3-6,12,16H,1,7-8H2,2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H16O8S/c1-9(8-22-24(18,19)20)12(16)7-11-13(21-2)5-3-10-4-6-14(17)23-15(10)11/h3-6,12,16H,1,7-8H2,2H3,(H,18,19,20)/t12-/m0/s1

AuxInfo 1/1/N:10,12,1,7,2,8,13,14,11,3,4,15,6,9,5,20,16,17,18,21,22,23,19,24/E:(18,19,20)/F:10,12,1,7,2,8,13,14,11,3,4,15,6,9,5,20,16,21,17,18,22,23,19,24/E:(19,20)/CRV:24.6/rA:40cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s4;s11;s11s13;d9;;;s5s9;s15;;s6s12;s14;d17d18s21s23;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.0007,5.0135,0;.8673,3.5138,0;4.3446,1.5014,0;-1.232,6.8791,0;-2.2314,5.1467,0;2.6052,1.5109,0;1.8673,3.5142,0;-2.5979,6.5126,0;-.8675,1.5031,0;-.8655,5.5132,0;-1.7317,6.0129,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;.2506,5.4466,0;-.2491,4.5804,0;.3673,3.5136,0;2.1174,3.0812,0;-2.598,7.0126,0;

Duplicates ChEBI185065_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.sdf

Formula	C₁₅H₁₆O₈S
MW	356.35
InChIKey	RLIADVPCOATWDQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	2.1614
PSA	131.65
MR	85.4786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.60528
PM7_Total_Energy_ev	-4596.19974
PM7_Electronic_Energy_ev	-34303.50282
PM7_Dipole_Debye	9.70401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	320.35
PM7_COSMO_Volue_cubic_ang	380.53
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.4303925719816113
OPENEYE_Name	[(3~{S})-3-hydroxy-4-(7-methoxy-2-oxo-chromen-8-yl)-2-methylene-butyl] hydrogen sulfate
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(=C)COS(=O)(=O)O)O)OC
Canonical_SMILES	COc1ccc2c(c1C[C@@H](C(=C)COS(=O)(=O)O)O)oc(=O)cc2
InChI	1/C15H16O8S/c1-9(8-22-24(18,19)20)12(16)7-11-13(21-2)5-3-10-4-6-14(17)23-15(10)11/h3-6,12,16H,1,7-8H2,2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H16O8S/c1-9(8-22-24(18,19)20)12(16)7-11-13(21-2)5-3-10-4-6-14(17)23-15(10)11/h3-6,12,16H,1,7-8H2,2H3,(H,18,19,20)/t12-/m0/s1
AuxInfo	1/1/N:10,12,1,7,2,8,13,14,11,3,4,15,6,9,5,20,16,17,18,21,22,23,19,24/E:(18,19,20)/F:10,12,1,7,2,8,13,14,11,3,4,15,6,9,5,20,16,21,17,18,22,23,19,24/E:(19,20)/CRV:24.6/rA:40cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s4;s11;s11s13;d9;;;s5s9;s15;;s6s12;s14;d17d18s21s23;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.0007,5.0135,0;.8673,3.5138,0;4.3446,1.5014,0;-1.232,6.8791,0;-2.2314,5.1467,0;2.6052,1.5109,0;1.8673,3.5142,0;-2.5979,6.5126,0;-.8675,1.5031,0;-.8655,5.5132,0;-1.7317,6.0129,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;.2506,5.4466,0;-.2491,4.5804,0;.3673,3.5136,0;2.1174,3.0812,0;-2.598,7.0126,0;
Duplicates	ChEBI185065_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185065_s0.sdf