CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184850_s0 (99539)

Formula C₁₉H₂₀O₇S

MW 392.42

InChIKey LBWCTTKDRRZYLF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 4.842

PSA 124.97

MR 100.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.96476

PM7_Total_Energy_ev -4845.8455

PM7_Electronic_Energy_ev -34452.91569

PM7_Dipole_Debye 3.30363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 404.8

PM7_COSMO_Volue_cubic_ang 447.03

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.79204995199808

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

SMILES c1cc(ccc1C2C(O2)c3cc(c(c(c3)O)C=CC(C)C)O)OS(=O)(=O)O

Canonical_SMILES CC(/C=C/c1c(O)cc(cc1O)[C@H]1O[C@@H]1c1ccc(cc1)OS(=O)(=O)O)C

InChI 1/C19H20O7S/c1-11(2)3-8-15-16(20)9-13(10-17(15)21)19-18(25-19)12-4-6-14(7-5-12)26-27(22,23)24/h3-11,18-21H,1-2H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H20O7S/c1-11(2)3-8-15-16(20)9-13(10-17(15)21)19-18(25-19)12-4-6-14(7-5-12)26-27(22,23)24/h3-11,18-21H,1-2H3,(H,22,23,24)/b8-3+/t18-,19-/m1/s1

AuxInfo 1/1/N:17,18,14,1,2,3,4,13,5,6,19,8,9,10,7,11,12,15,16,23,24,20,21,25,22,26,27/E:(1,2)(4,5)(6,7)(9,10)(16,17)(20,21)(22,23,24)/F:17,18,14,1,2,3,4,13,5,6,19,8,9,10,7,11,12,15,16,23,24,25,20,21,22,26,27/E:(1,2)(4,5)(6,7)(9,10)(16,17)(20,21)(23,24)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;s8;s9s15;;;s14s17s18;;;s15s16;s11;s12;;s10;d20d21s25s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;2.1157,1.3258,0;2.7104,-.3042,0;3.8247,1.0257,0;-.9399,.3413,0;1.9399,.3413,0;-2.8296,1.0276,0;3.0542,1.6712,0;3.6567,.0347,0;4.7631,1.3711,0;5.5315,.7312,0;;1,0,0;6.8154,.1382,0;6.1245,2.0151,0;6.47,1.0767,0;-4.5967,.216,0;-5.8834,1.7472,0;.5,.8682,0;3.2257,2.6564,0;4.4232,-.6076,0;-6.0056,.3382,0;-4.4745,1.6249,0;-5.2401,.9816,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;1.7325,1.6469,0;2.6225,-.7964,0;4.8481,1.8639,0;5.4465,.2385,0;-.0866,-.4924,0;1.0866,-.4924,0;6.3462,-.0345,0;7.2847,.311,0;6.9882,-.331,0;6.5937,2.1878,0;5.6553,1.8423,0;5.9518,2.4843,0;6.9392,1.2494,0;3.6952,2.8285,0;4.3368,-1.1,0;-5.9185,-.1541,0;

Duplicates ChEBI184850_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.sdf

Formula	C₁₉H₂₀O₇S
MW	392.42
InChIKey	LBWCTTKDRRZYLF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	4.842
PSA	124.97
MR	100.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.96476
PM7_Total_Energy_ev	-4845.8455
PM7_Electronic_Energy_ev	-34452.91569
PM7_Dipole_Debye	3.30363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	404.8
PM7_COSMO_Volue_cubic_ang	447.03
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.79204995199808
OPENEYE_Name	[4-[(2~{R},3~{R})-3-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]oxiran-2-yl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C2C(O2)c3cc(c(c(c3)O)C=CC(C)C)O)OS(=O)(=O)O
Canonical_SMILES	CC(/C=C/c1c(O)cc(cc1O)[C@H]1O[C@@H]1c1ccc(cc1)OS(=O)(=O)O)C
InChI	1/C19H20O7S/c1-11(2)3-8-15-16(20)9-13(10-17(15)21)19-18(25-19)12-4-6-14(7-5-12)26-27(22,23)24/h3-11,18-21H,1-2H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H20O7S/c1-11(2)3-8-15-16(20)9-13(10-17(15)21)19-18(25-19)12-4-6-14(7-5-12)26-27(22,23)24/h3-11,18-21H,1-2H3,(H,22,23,24)/b8-3+/t18-,19-/m1/s1
AuxInfo	1/1/N:17,18,14,1,2,3,4,13,5,6,19,8,9,10,7,11,12,15,16,23,24,20,21,25,22,26,27/E:(1,2)(4,5)(6,7)(9,10)(16,17)(20,21)(22,23,24)/F:17,18,14,1,2,3,4,13,5,6,19,8,9,10,7,11,12,15,16,23,24,25,20,21,22,26,27/E:(1,2)(4,5)(6,7)(9,10)(16,17)(20,21)(23,24)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;s8;s9s15;;;s14s17s18;;;s15s16;s11;s12;;s10;d20d21s25s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;2.1157,1.3258,0;2.7104,-.3042,0;3.8247,1.0257,0;-.9399,.3413,0;1.9399,.3413,0;-2.8296,1.0276,0;3.0542,1.6712,0;3.6567,.0347,0;4.7631,1.3711,0;5.5315,.7312,0;;1,0,0;6.8154,.1382,0;6.1245,2.0151,0;6.47,1.0767,0;-4.5967,.216,0;-5.8834,1.7472,0;.5,.8682,0;3.2257,2.6564,0;4.4232,-.6076,0;-6.0056,.3382,0;-4.4745,1.6249,0;-5.2401,.9816,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;1.7325,1.6469,0;2.6225,-.7964,0;4.8481,1.8639,0;5.4465,.2385,0;-.0866,-.4924,0;1.0866,-.4924,0;6.3462,-.0345,0;7.2847,.311,0;6.9882,-.331,0;6.5937,2.1878,0;5.6553,1.8423,0;5.9518,2.4843,0;6.9392,1.2494,0;3.6952,2.8285,0;4.3368,-1.1,0;-5.9185,-.1541,0;
Duplicates	ChEBI184850_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184850_s0.sdf