CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192648 (106215)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey NULZZCUABWZIRV-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 -228.35327

PM7_Total_Energy_ev -4043.82356

PM7_Electronic_Energy_ev -26670.18669

PM7_Dipole_Debye 4.06027

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 284.78

PM7_COSMO_Volue_cubic_ang 313.56

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.8992121003472637

OPENEYE_Name 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

SMILES c1cc(c(c(c1)O)c2c(c(=O)c3c(o2)cc(cc3O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1c(O)cccc1O

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

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

AuxInfo 1/0/N:1,2,3,5,4,11,9,10,12,8,7,6,14,15,13,20,18,19,21,16,22,17/E:(2,3)(7,8)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;s1;;;;;d4s6;s2d7;d3s7;s4d5;s5d6;s7;s6;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;.868,1.5138,0;;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;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;3.4784,3.0073,0;5.213,-.0058,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;.8678,2.0138,0;-.4327,-.2506,0;3.0451,2.7577,0;5.6462,-.2555,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI192648

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	NULZZCUABWZIRV-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	-228.35327
PM7_Total_Energy_ev	-4043.82356
PM7_Electronic_Energy_ev	-26670.18669
PM7_Dipole_Debye	4.06027
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	284.78
PM7_COSMO_Volue_cubic_ang	313.56
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.8992121003472637
OPENEYE_Name	2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(c(c1)O)c2c(c(=O)c3c(o2)cc(cc3O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1c(O)cccc1O
InChI	1/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
InChI_3D	1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
AuxInfo	1/0/N:1,2,3,5,4,11,9,10,12,8,7,6,14,15,13,20,18,19,21,16,22,17/E:(2,3)(7,8)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;s1;;;;;d4s6;s2d7;d3s7;s4d5;s5d6;s7;s6;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;.868,1.5138,0;;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;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;3.4784,3.0073,0;5.213,-.0058,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;.8678,2.0138,0;-.4327,-.2506,0;3.0451,2.7577,0;5.6462,-.2555,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI192648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192648.sdf