CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193427_s0 (106768)

Formula C₁₄H₁₂O₇S

MW 324.3

InChIKey MWXJFWBMMRUCIA-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 1

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 -0.52

logP 3.1728

PSA 124.97

MR 75.9398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.11912

PM7_Total_Energy_ev -4123.70559

PM7_Electronic_Energy_ev -25653.58874

PM7_Dipole_Debye 3.06557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 317.4

PM7_COSMO_Volue_cubic_ang 340.89

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.957326809954751

OPENEYE_Name [4-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)oxiran-2-yl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C2C(O2)c3cc(cc(c3)O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(cc(c1)O)[C@@H]1O[C@H]1c1ccc(cc1)OS(=O)(=O)O

InChI 1/C14H12O7S/c15-10-5-9(6-11(16)7-10)14-13(20-14)8-1-3-12(4-2-8)21-22(17,18)19/h1-7,13-16H,(H,17,18,19)/f/h17H

InChI_3D 1S/C14H12O7S/c15-10-5-9(6-11(16)7-10)14-13(20-14)8-1-3-12(4-2-8)21-22(17,18)19/h1-7,13-16H,(H,17,18,19)/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,18,19,15,16,20,17,21,22/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18,19)/F:1,2,3,4,5,6,7,8,9,11,12,10,13,14,18,19,20,15,16,17,21,22/E:(1,2)(3,4)(5,6)(10,11)(15,16)(18,19)/CRV:22.6/rA:34cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9s13;;;s13s14;s11;s12;;s10;d15d16s20s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s19;s20;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;2.7065,-.3009,0;2.1166,1.3309,0;3.8246,1.0259,0;-.9399,.3413,0;1.9399,.3413,0;-2.8296,1.0276,0;3.6479,.0363,0;3.0599,1.6782,0;;1,0,0;-4.5967,.216,0;-5.8834,1.7472,0;.5,.8682,0;4.4116,-.6092,0;3.2357,2.6626,0;-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;2.6186,-.7931,0;1.7334,1.652,0;4.2953,1.1945,0;-.0866,-.4924,0;1.0866,-.4924,0;4.8821,-.4399,0;2.8534,2.9848,0;-5.9185,-.1541,0;

Duplicates ChEBI193427_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.sdf

Formula	C₁₄H₁₂O₇S
MW	324.3
InChIKey	MWXJFWBMMRUCIA-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	1
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	-0.52
logP	3.1728
PSA	124.97
MR	75.9398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.11912
PM7_Total_Energy_ev	-4123.70559
PM7_Electronic_Energy_ev	-25653.58874
PM7_Dipole_Debye	3.06557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	317.4
PM7_COSMO_Volue_cubic_ang	340.89
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.957326809954751
OPENEYE_Name	[4-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)oxiran-2-yl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C2C(O2)c3cc(cc(c3)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(cc(c1)O)[C@@H]1O[C@H]1c1ccc(cc1)OS(=O)(=O)O
InChI	1/C14H12O7S/c15-10-5-9(6-11(16)7-10)14-13(20-14)8-1-3-12(4-2-8)21-22(17,18)19/h1-7,13-16H,(H,17,18,19)/f/h17H
InChI_3D	1S/C14H12O7S/c15-10-5-9(6-11(16)7-10)14-13(20-14)8-1-3-12(4-2-8)21-22(17,18)19/h1-7,13-16H,(H,17,18,19)/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,18,19,15,16,20,17,21,22/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18,19)/F:1,2,3,4,5,6,7,8,9,11,12,10,13,14,18,19,20,15,16,17,21,22/E:(1,2)(3,4)(5,6)(10,11)(15,16)(18,19)/CRV:22.6/rA:34cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9s13;;;s13s14;s11;s12;;s10;d15d16s20s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s19;s20;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;2.7065,-.3009,0;2.1166,1.3309,0;3.8246,1.0259,0;-.9399,.3413,0;1.9399,.3413,0;-2.8296,1.0276,0;3.6479,.0363,0;3.0599,1.6782,0;;1,0,0;-4.5967,.216,0;-5.8834,1.7472,0;.5,.8682,0;4.4116,-.6092,0;3.2357,2.6626,0;-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;2.6186,-.7931,0;1.7334,1.652,0;4.2953,1.1945,0;-.0866,-.4924,0;1.0866,-.4924,0;4.8821,-.4399,0;2.8534,2.9848,0;-5.9185,-.1541,0;
Duplicates	ChEBI193427_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193427_s0.sdf