CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184486 (99197)

Formula C₁₅H₁₀O₉

MW 334.24

InChIKey IVVIBMKOLWEERH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.83

logP 1.3992

PSA 171.82

MR 82.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.56273

PM7_Total_Energy_ev -4633.5722

PM7_Electronic_Energy_ev -30905.05312

PM7_Dipole_Debye 3.42377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 302.66

PM7_COSMO_Volue_cubic_ang 331.66

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 3.6026830971795216

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,6,7,8-pentahydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)O)O)O)O)O)O

Canonical_SMILES Oc1cc(ccc1O)c1oc2c(O)c(O)c(c(c2c(=O)c1O)O)O

InChI 1/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H

InChI_3D 1S/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H

AuxInfo 1/0/N:1,2,3,4,7,8,5,9,14,11,12,15,10,13,6,18,19,20,16,22,23,24,21,17/rA:34nCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;d14;s6s13;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s18;s19;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;.4345,2.7636,0;-.8646,-1.0013,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI184486

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.sdf

Formula	C₁₅H₁₀O₉
MW	334.24
InChIKey	IVVIBMKOLWEERH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.83
logP	1.3992
PSA	171.82
MR	82.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.56273
PM7_Total_Energy_ev	-4633.5722
PM7_Electronic_Energy_ev	-30905.05312
PM7_Dipole_Debye	3.42377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	302.66
PM7_COSMO_Volue_cubic_ang	331.66
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	3.6026830971795216
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,6,7,8-pentahydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)c1oc2c(O)c(O)c(c(c2c(=O)c1O)O)O
InChI	1/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H
InChI_3D	1S/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H
AuxInfo	1/0/N:1,2,3,4,7,8,5,9,14,11,12,15,10,13,6,18,19,20,16,22,23,24,21,17/rA:34nCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;d14;s6s13;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s18;s19;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;.4345,2.7636,0;-.8646,-1.0013,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI184486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184486.sdf