CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190122 (104213)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey FYNCQVXZKZHSTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.89381

PM7_Total_Energy_ev -4043.77433

PM7_Electronic_Energy_ev -26328.39519

PM7_Dipole_Debye 1.89095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 286.58

PM7_COSMO_Volue_cubic_ang 311.86

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 3.2090597145718576

OPENEYE_Name 2-(2,5-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

SMILES c1cc(c(cc1O)c2c(c(=O)c3c(o2)cc(cc3O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)c1oc2cc(O)cc(c2c(=O)c1O)O)O

InChI 1/C15H10O7/c16-6-1-2-9(18)8(3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

InChI_3D 1S/C15H10O7/c16-6-1-2-9(18)8(3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

AuxInfo 1/0/N:1,2,3,5,4,9,11,6,10,12,8,7,14,15,13,18,20,19,21,16,22,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:6.0879,2.4921,0;5.22,2.9993,0;5.2125,.9942,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4921,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9876,0;3.4806,3.0111,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5226,2.7392,0;5.2241,3.4993,0;5.2105,.4942,0;.8678,2.0138,0;-.4327,-.2506,0;6.9404,.4876,0;3.4832,3.5111,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI190122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	FYNCQVXZKZHSTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.89381
PM7_Total_Energy_ev	-4043.77433
PM7_Electronic_Energy_ev	-26328.39519
PM7_Dipole_Debye	1.89095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	286.58
PM7_COSMO_Volue_cubic_ang	311.86
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	3.2090597145718576
OPENEYE_Name	2-(2,5-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(cc1O)c2c(c(=O)c3c(o2)cc(cc3O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)c1oc2cc(O)cc(c2c(=O)c1O)O)O
InChI	1/C15H10O7/c16-6-1-2-9(18)8(3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
InChI_3D	1S/C15H10O7/c16-6-1-2-9(18)8(3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
AuxInfo	1/0/N:1,2,3,5,4,9,11,6,10,12,8,7,14,15,13,18,20,19,21,16,22,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:6.0879,2.4921,0;5.22,2.9993,0;5.2125,.9942,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4921,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9876,0;3.4806,3.0111,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5226,2.7392,0;5.2241,3.4993,0;5.2105,.4942,0;.8678,2.0138,0;-.4327,-.2506,0;6.9404,.4876,0;3.4832,3.5111,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI190122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190122.sdf