CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34265_s0 (10816)

Formula C₁₁H₈O₆

MW 236.18

InChIKey QTUUVCOZQOTVCR-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.5636

PSA 104.06

MR 55.6489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.46789

PM7_Total_Energy_ev -3230.44867

PM7_Electronic_Energy_ev -18848.37961

PM7_Dipole_Debye 4.12791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 229.51

PM7_COSMO_Volue_cubic_ang 249.57

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.403637175809729

OPENEYE_Name (2~{S})-2-hydroxychromene-2,8-dicarboxylic acid

SMILES c1cc2c(c(c1)C(=O)O)OC(C=C2)(C(=O)O)O

Canonical_SMILES OC(=O)c1cccc2c1O[C@@](O)(C=C2)C(=O)O

InChI 1/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,11,12,15,13,16,17,14/E:(12,13)(14,15)/F:1,2,3,7,8,4,5,6,9,10,11,15,12,16,13,17,14/rA:25cCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;s5;;s8s10;d9;d10;s6s11;s9;s10;s11;s1;s2;s3;s7;s8;s15;s16;s17;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;4.0803,2.6463,0;3.4774,1.0034,0;1.7335,3.0141,0;5.0656,2.8173,0;2.6052,1.5109,0;.0014,3.0135,0;3.4396,3.414,0;4.4619,.8278,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;.0013,3.5135,0;3.6119,3.8834,0;4.784,1.2102,0;

Duplicates ChEBI34265_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.sdf

Formula	C₁₁H₈O₆
MW	236.18
InChIKey	QTUUVCOZQOTVCR-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.5636
PSA	104.06
MR	55.6489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.46789
PM7_Total_Energy_ev	-3230.44867
PM7_Electronic_Energy_ev	-18848.37961
PM7_Dipole_Debye	4.12791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	229.51
PM7_COSMO_Volue_cubic_ang	249.57
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.403637175809729
OPENEYE_Name	(2~{S})-2-hydroxychromene-2,8-dicarboxylic acid
SMILES	c1cc2c(c(c1)C(=O)O)OC(C=C2)(C(=O)O)O
Canonical_SMILES	OC(=O)c1cccc2c1O[C@@](O)(C=C2)C(=O)O
InChI	1/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,11,12,15,13,16,17,14/E:(12,13)(14,15)/F:1,2,3,7,8,4,5,6,9,10,11,15,12,16,13,17,14/rA:25cCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;s5;;s8s10;d9;d10;s6s11;s9;s10;s11;s1;s2;s3;s7;s8;s15;s16;s17;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;4.0803,2.6463,0;3.4774,1.0034,0;1.7335,3.0141,0;5.0656,2.8173,0;2.6052,1.5109,0;.0014,3.0135,0;3.4396,3.414,0;4.4619,.8278,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;.0013,3.5135,0;3.6119,3.8834,0;4.784,1.2102,0;
Duplicates	ChEBI34265_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34265_s0.sdf