CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185790 (100382)

Formula C₁₉H₂₀O₆S

MW 376.42

InChIKey OWDOCEVISDWNDN-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 5.1998

PSA 112.44

MR 102.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.12773

PM7_Total_Energy_ev -4551.52788

PM7_Electronic_Energy_ev -31669.92019

PM7_Dipole_Debye 3.23484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 398.54

PM7_COSMO_Volue_cubic_ang 434.21

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.90965411388436

OPENEYE_Name [4-[(~{E})-2-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]vinyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(C)C)O)OS(=O)(=O)O

Canonical_SMILES CC(/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)OS(=O)(=O)O)C

InChI 1/C19H20O6S/c1-13(2)3-10-17-18(20)11-15(12-19(17)21)5-4-14-6-8-16(9-7-14)25-26(22,23)24/h3-13,20-21H,1-2H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H20O6S/c1-13(2)3-10-17-18(20)11-15(12-19(17)21)5-4-14-6-8-16(9-7-14)25-26(22,23)24/h3-13,20-21H,1-2H3,(H,22,23,24)/b5-4+,10-3+

AuxInfo 1/1/N:17,18,16,13,14,1,2,3,4,15,5,6,19,7,8,10,9,11,12,22,23,20,21,24,25,26/E:(1,2)(6,7)(8,9)(11,12)(18,19)(20,21)(22,23,24)/F:17,18,16,13,14,1,2,3,4,15,5,6,19,7,8,10,9,11,12,22,23,24,20,21,25,26/E:(1,2)(6,7)(8,9)(11,12)(18,19)(20,21)(23,24)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;;s16s17s18;;;s11;s12;;s10;d20d21s24s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;.8617,-5.5051,0;1.7256,-6.009,0;2.7211,-7.0133,0;.7212,-7.0045,0;1.7212,-7.0089,0;-1.366,3.3944,0;-.366,5.1264,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;.4276,-5.7532,0;2.1597,-5.7609,0;2.7233,-6.5134,0;2.7189,-7.5133,0;3.2211,-7.0155,0;.719,-7.5045,0;.7234,-6.5045,0;.2212,-7.0023,0;1.719,-7.5089,0;-.8726,-4.9988,0;3.039,-4.2609,0;-2.1651,4.5104,0;

Duplicates ChEBI185790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.sdf

Formula	C₁₉H₂₀O₆S
MW	376.42
InChIKey	OWDOCEVISDWNDN-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	5.1998
PSA	112.44
MR	102.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.12773
PM7_Total_Energy_ev	-4551.52788
PM7_Electronic_Energy_ev	-31669.92019
PM7_Dipole_Debye	3.23484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	398.54
PM7_COSMO_Volue_cubic_ang	434.21
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.90965411388436
OPENEYE_Name	[4-[(~{E})-2-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]vinyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(C)C)O)OS(=O)(=O)O
Canonical_SMILES	CC(/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)OS(=O)(=O)O)C
InChI	1/C19H20O6S/c1-13(2)3-10-17-18(20)11-15(12-19(17)21)5-4-14-6-8-16(9-7-14)25-26(22,23)24/h3-13,20-21H,1-2H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H20O6S/c1-13(2)3-10-17-18(20)11-15(12-19(17)21)5-4-14-6-8-16(9-7-14)25-26(22,23)24/h3-13,20-21H,1-2H3,(H,22,23,24)/b5-4+,10-3+
AuxInfo	1/1/N:17,18,16,13,14,1,2,3,4,15,5,6,19,7,8,10,9,11,12,22,23,20,21,24,25,26/E:(1,2)(6,7)(8,9)(11,12)(18,19)(20,21)(22,23,24)/F:17,18,16,13,14,1,2,3,4,15,5,6,19,7,8,10,9,11,12,22,23,24,20,21,25,26/E:(1,2)(6,7)(8,9)(11,12)(18,19)(20,21)(23,24)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;;s16s17s18;;;s11;s12;;s10;d20d21s24s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;.8617,-5.5051,0;1.7256,-6.009,0;2.7211,-7.0133,0;.7212,-7.0045,0;1.7212,-7.0089,0;-1.366,3.3944,0;-.366,5.1264,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;.4276,-5.7532,0;2.1597,-5.7609,0;2.7233,-6.5134,0;2.7189,-7.5133,0;3.2211,-7.0155,0;.719,-7.5045,0;.7234,-6.5045,0;.2212,-7.0023,0;1.719,-7.5089,0;-.8726,-4.9988,0;3.039,-4.2609,0;-2.1651,4.5104,0;
Duplicates	ChEBI185790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185790.sdf