CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7734 (3453)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey GSBNFGRTUCCBTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.1107

PSA 118.22

MR 76.3635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.17073

PM7_Total_Energy_ev -3775.00464

PM7_Electronic_Energy_ev -23160.88773

PM7_Dipole_Debye 4.19585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 298.01

PM7_COSMO_Volue_cubic_ang 315.86

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.3544576913281547

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2ccc(c(c2O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O

InChI 1/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H

InChI_3D 1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+

AuxInfo 1/0/N:13,1,2,14,3,4,5,6,7,15,8,9,10,11,12,16,17,18,19,20,21/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s6;w13;s7s14;d15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s17;s18;s19;s20;s21;/rC:;4.3345,1.4925,0;-.8675,.4975,0;5.1991,1.995,0;.8675,1.5027,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;6.0696,1.4924,0;0,2.0104,0;5.2021,-.0101,0;6.0756,.4873,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.9342,1.995,0;0,3.0104,0;5.1992,-1.0101,0;6.9416,-.0127,0;0,-.5,0;3.9015,1.7425,0;-1.3001,.2469,0;5.1984,2.495,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;6.9327,2.495,0;-.433,3.2604,0;5.6315,-1.2614,0;7.3746,.2373,0;

Duplicates ChEBI7734

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	GSBNFGRTUCCBTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.1107
PSA	118.22
MR	76.3635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.17073
PM7_Total_Energy_ev	-3775.00464
PM7_Electronic_Energy_ev	-23160.88773
PM7_Dipole_Debye	4.19585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	298.01
PM7_COSMO_Volue_cubic_ang	315.86
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.3544576913281547
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2ccc(c(c2O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O
InChI	1/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H
InChI_3D	1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
AuxInfo	1/0/N:13,1,2,14,3,4,5,6,7,15,8,9,10,11,12,16,17,18,19,20,21/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s6;w13;s7s14;d15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s17;s18;s19;s20;s21;/rC:;4.3345,1.4925,0;-.8675,.4975,0;5.1991,1.995,0;.8675,1.5027,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;6.0696,1.4924,0;0,2.0104,0;5.2021,-.0101,0;6.0756,.4873,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.9342,1.995,0;0,3.0104,0;5.1992,-1.0101,0;6.9416,-.0127,0;0,-.5,0;3.9015,1.7425,0;-1.3001,.2469,0;5.1984,2.495,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;6.9327,2.495,0;-.433,3.2604,0;5.6315,-1.2614,0;7.3746,.2373,0;
Duplicates	ChEBI7734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7734.sdf