CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3237 (1132)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey AYMYWHCQALZEGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.4051

PSA 97.99

MR 74.3405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.16936

PM7_Total_Energy_ev -3480.13372

PM7_Electronic_Energy_ev -21027.14184

PM7_Dipole_Debye 1.04191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 290.37

PM7_COSMO_Volue_cubic_ang 306.63

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.29758310387985

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

SMILES c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H

InChI_3D 1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

AuxInfo 1/0/N:13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,17,16,18,20,19/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:;4.3301,1.4977,0;-.8675,.4975,0;5.1968,1.9965,0;.8675,1.5027,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;6.0651,1.5003,0;-.8675,1.5027,0;0,2.0104,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;6.9296,2.0028,0;-1.735,2.0001,0;0,3.0104,0;5.2014,-1.0139,0;0,-.5,0;3.8971,1.7477,0;-1.3001,.2469,0;5.1961,2.4965,0;1.3012,1.7514,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;7.3634,1.7541,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7687,-1.2646,0;

Duplicates ChEBI3237;ChEBI92312

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	AYMYWHCQALZEGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.4051
PSA	97.99
MR	74.3405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.16936
PM7_Total_Energy_ev	-3480.13372
PM7_Electronic_Energy_ev	-21027.14184
PM7_Dipole_Debye	1.04191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	290.37
PM7_COSMO_Volue_cubic_ang	306.63
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.29758310387985
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H
InChI_3D	1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
AuxInfo	1/0/N:13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,17,16,18,20,19/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:;4.3301,1.4977,0;-.8675,.4975,0;5.1968,1.9965,0;.8675,1.5027,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;6.0651,1.5003,0;-.8675,1.5027,0;0,2.0104,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;6.9296,2.0028,0;-1.735,2.0001,0;0,3.0104,0;5.2014,-1.0139,0;0,-.5,0;3.8971,1.7477,0;-1.3001,.2469,0;5.1961,2.4965,0;1.3012,1.7514,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;7.3634,1.7541,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7687,-1.2646,0;
Duplicates	ChEBI3237;ChEBI92312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3237.sdf