CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27587 (7701)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey VRTGGIJPIYOHGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.7751

PSA 86.99

MR 70.7093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.13723

PM7_Total_Energy_ev -3480.32934

PM7_Electronic_Energy_ev -22340.11921

PM7_Dipole_Debye 3.56182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 275.66

PM7_COSMO_Volue_cubic_ang 299.55

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.0612049560117303

OPENEYE_Name (2~{R},3~{R})-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(cc2c1C(=O)C(C(O2)c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O

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

InChI_3D 1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,9,11,12,8,10,13,15,14,18,19,16,20,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s9;s13s14;d13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s19;s20;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2002,.2965,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;5.5207,-.0873,0;

Duplicates ChEBI27587;ChEBI174578_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	VRTGGIJPIYOHGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.7751
PSA	86.99
MR	70.7093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.13723
PM7_Total_Energy_ev	-3480.32934
PM7_Electronic_Energy_ev	-22340.11921
PM7_Dipole_Debye	3.56182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	275.66
PM7_COSMO_Volue_cubic_ang	299.55
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.0612049560117303
OPENEYE_Name	(2~{R},3~{R})-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(C(O2)c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O
InChI	1/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H
InChI_3D	1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,9,11,12,8,10,13,15,14,18,19,16,20,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s9;s13s14;d13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s19;s20;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2002,.2965,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;5.5207,-.0873,0;
Duplicates	ChEBI27587;ChEBI174578_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27587.sdf