CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6624 (2952)

Formula C₁₃H₁₀O₆

MW 262.22

InChIKey XNWPXDGRBWJIES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.4456

PSA 118.22

MR 66.4315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.33064

PM7_Total_Energy_ev -3503.2505

PM7_Electronic_Energy_ev -21304.52414

PM7_Dipole_Debye 4.38734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 259.38

PM7_COSMO_Volue_cubic_ang 281.15

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 3.015223000724813

OPENEYE_Name (3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone

SMILES c1cc(c(cc1C(=O)c2c(cc(cc2O)O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O

InChI 1/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

InChI_3D 1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

AuxInfo 1/0/N:1,2,3,4,5,6,10,8,9,11,12,7,13,17,15,16,18,19,14/E:(4,5)(10,11)(17,18)/rA:29nCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6s7;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.9836,.1113,0;4.1226,1.6178,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;0,2.0104,0;4.9909,1.1113,0;4.1168,-.3874,0;3.247,1.1242,0;2.3818,-.3797,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;5.8599,1.6063,0;4.1139,-1.3874,0;2.3832,1.628,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4155,-.1406,0;4.1263,2.1178,0;-2.1673,1.7489,0;-.433,3.2604,0;6.2914,1.3537,0;3.6801,-1.6361,0;2.3854,2.128,0;

Duplicates ChEBI6624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.sdf

Formula	C₁₃H₁₀O₆
MW	262.22
InChIKey	XNWPXDGRBWJIES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.4456
PSA	118.22
MR	66.4315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.33064
PM7_Total_Energy_ev	-3503.2505
PM7_Electronic_Energy_ev	-21304.52414
PM7_Dipole_Debye	4.38734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	259.38
PM7_COSMO_Volue_cubic_ang	281.15
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	3.015223000724813
OPENEYE_Name	(3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
SMILES	c1cc(c(cc1C(=O)c2c(cc(cc2O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O
InChI	1/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
InChI_3D	1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
AuxInfo	1/0/N:1,2,3,4,5,6,10,8,9,11,12,7,13,17,15,16,18,19,14/E:(4,5)(10,11)(17,18)/rA:29nCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6s7;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.9836,.1113,0;4.1226,1.6178,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;0,2.0104,0;4.9909,1.1113,0;4.1168,-.3874,0;3.247,1.1242,0;2.3818,-.3797,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;5.8599,1.6063,0;4.1139,-1.3874,0;2.3832,1.628,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4155,-.1406,0;4.1263,2.1178,0;-2.1673,1.7489,0;-.433,3.2604,0;6.2914,1.3537,0;3.6801,-1.6361,0;2.3854,2.128,0;
Duplicates	ChEBI6624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6624.sdf