CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186778 (101266)

Formula C₁₈H₁₀O₆

MW 322.27

InChIKey GGNRJMYAXINNLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.9776

PSA 100.88

MR 88.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.51466

PM7_Total_Energy_ev -4116.23595

PM7_Electronic_Energy_ev -28307.94832

PM7_Dipole_Debye 9.29726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 310.99

PM7_COSMO_Volue_cubic_ang 345.41

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.436448884066956

OPENEYE_Name 7-hydroxy-8-(7-hydroxy-2-oxo-chromen-6-yl)chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)c3cc4c(cc3O)oc(=O)cc4)O

Canonical_SMILES O=c1ccc2c(o1)cc(c(c2)c1c(O)ccc2c1oc(=O)cc2)O

InChI 1/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H

InChI_3D 1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H

AuxInfo 1/0/N:1,13,14,2,15,16,3,4,7,8,5,11,12,9,18,17,6,10,23,24,20,19,21,22/rA:34nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;d3;s5;s1;s3;s4d8;s6d7;s2d6;d4s5;s7;s8;d13;d14;s15;s16;d17;d18;s9s18;s10s17;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s23;s24;/rC:.868,-.4978,0;;.0016,3.0151,0;1.7419,4.024,0;.8676,2.5138,0;.868,1.5138,0;1.736,-.0012,0;-.0041,4.0151,0;.8663,4.5213,0;1.7374,1.0057,0;0,1.0057,0;1.7377,3.0182,0;2.6026,-.5032,0;-.873,4.513,0;3.4761,-.0036,0;-.8789,5.5193,0;3.4774,1.0034,0;-.0084,6.0254,0;4.3446,1.5014,0;-.0125,7.0254,0;.8681,5.5254,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6031,2.5172,0;.8677,-.9978,0;-.4327,-.2506,0;-.4308,2.7641,0;2.1746,4.2746,0;2.6012,-1.0032,0;-1.3049,4.261,0;3.9084,-.2548,0;-1.313,5.7673,0;-1.2998,1.2518,0;3.0364,2.7667,0;

Duplicates ChEBI186778

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.sdf

Formula	C₁₈H₁₀O₆
MW	322.27
InChIKey	GGNRJMYAXINNLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.9776
PSA	100.88
MR	88.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.51466
PM7_Total_Energy_ev	-4116.23595
PM7_Electronic_Energy_ev	-28307.94832
PM7_Dipole_Debye	9.29726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	310.99
PM7_COSMO_Volue_cubic_ang	345.41
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.436448884066956
OPENEYE_Name	7-hydroxy-8-(7-hydroxy-2-oxo-chromen-6-yl)chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)c3cc4c(cc3O)oc(=O)cc4)O
Canonical_SMILES	O=c1ccc2c(o1)cc(c(c2)c1c(O)ccc2c1oc(=O)cc2)O
InChI	1/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H
InChI_3D	1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H
AuxInfo	1/0/N:1,13,14,2,15,16,3,4,7,8,5,11,12,9,18,17,6,10,23,24,20,19,21,22/rA:34nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;d3;s5;s1;s3;s4d8;s6d7;s2d6;d4s5;s7;s8;d13;d14;s15;s16;d17;d18;s9s18;s10s17;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s23;s24;/rC:.868,-.4978,0;;.0016,3.0151,0;1.7419,4.024,0;.8676,2.5138,0;.868,1.5138,0;1.736,-.0012,0;-.0041,4.0151,0;.8663,4.5213,0;1.7374,1.0057,0;0,1.0057,0;1.7377,3.0182,0;2.6026,-.5032,0;-.873,4.513,0;3.4761,-.0036,0;-.8789,5.5193,0;3.4774,1.0034,0;-.0084,6.0254,0;4.3446,1.5014,0;-.0125,7.0254,0;.8681,5.5254,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6031,2.5172,0;.8677,-.9978,0;-.4327,-.2506,0;-.4308,2.7641,0;2.1746,4.2746,0;2.6012,-1.0032,0;-1.3049,4.261,0;3.9084,-.2548,0;-1.313,5.7673,0;-1.2998,1.2518,0;3.0364,2.7667,0;
Duplicates	ChEBI186778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186778.sdf