CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3163 (1060)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey ACAAVKGSTVOIQB-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 -0.08

logP 1.8308

PSA 127.45

MR 75.9345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.63963

PM7_Total_Energy_ev -4043.22439

PM7_Electronic_Energy_ev -25407.5404

PM7_Dipole_Debye 2.3695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 294.35

PM7_COSMO_Volue_cubic_ang 313.94

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.634338231365215

OPENEYE_Name (2~{Z})-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylene]benzofuran-3-one

SMILES c1c(cc(c(c1O)O)O)C=C2C(=O)c3c(cc(cc3O)O)O2

Canonical_SMILES Oc1cc2O/C(=Cc3cc(O)c(c(c3)O)O)/C(=O)c2c(c1)O

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

InChI_3D 1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-

AuxInfo 1/0/N:1,2,15,4,3,6,10,11,8,9,7,14,5,12,13,20,21,18,19,22,16,17/E:(1,2)(9,10)(18,19)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6w14;d13;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s18;s19;s20;s21;s22;/rC:5.7858,1.3656,0;4.2832,2.233,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;6.2883,2.2361,0;4.7857,3.1035,0;0,1.0058,0;.868,-.4978,0;5.7908,3.1095,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.2883,2.2332,0;4.2831,3.9681,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2908,3.9756,0;6.0352,.9322,0;3.7832,2.2322,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;7.5371,1.7995,0;4.5318,4.4018,0;-1.2998,1.252,0;1.3004,-1.748,0;6.7908,3.9756,0;

Duplicates ChEBI3163

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	ACAAVKGSTVOIQB-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	-0.08
logP	1.8308
PSA	127.45
MR	75.9345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.63963
PM7_Total_Energy_ev	-4043.22439
PM7_Electronic_Energy_ev	-25407.5404
PM7_Dipole_Debye	2.3695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	294.35
PM7_COSMO_Volue_cubic_ang	313.94
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.634338231365215
OPENEYE_Name	(2~{Z})-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylene]benzofuran-3-one
SMILES	c1c(cc(c(c1O)O)O)C=C2C(=O)c3c(cc(cc3O)O)O2
Canonical_SMILES	Oc1cc2O/C(=Cc3cc(O)c(c(c3)O)O)/C(=O)c2c(c1)O
InChI	1/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H
InChI_3D	1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-
AuxInfo	1/0/N:1,2,15,4,3,6,10,11,8,9,7,14,5,12,13,20,21,18,19,22,16,17/E:(1,2)(9,10)(18,19)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6w14;d13;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s18;s19;s20;s21;s22;/rC:5.7858,1.3656,0;4.2832,2.233,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;6.2883,2.2361,0;4.7857,3.1035,0;0,1.0058,0;.868,-.4978,0;5.7908,3.1095,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.2883,2.2332,0;4.2831,3.9681,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2908,3.9756,0;6.0352,.9322,0;3.7832,2.2322,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;7.5371,1.7995,0;4.5318,4.4018,0;-1.2998,1.252,0;1.3004,-1.748,0;6.7908,3.9756,0;
Duplicates	ChEBI3163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3163.sdf