CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34285_s0 (10829)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey NDNLINRFIZVPBU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.1738

PSA 66.76

MR 53.6556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.90404

PM7_Total_Energy_ev -2666.75378

PM7_Electronic_Energy_ev -15368.05631

PM7_Dipole_Debye 3.91616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 220.22

PM7_COSMO_Volue_cubic_ang 236.02

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.0432501192605845

OPENEYE_Name (2~{R})-2-hydroxy-8-methyl-chromene-2-carboxylic acid

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

Canonical_SMILES Cc1cccc2c1O[C@](O)(C=C2)C(=O)O

InChI 1/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/t11-/m1/s1

AuxInfo 1/1/N:11,1,3,2,7,8,5,4,6,9,10,12,14,15,13/E:(12,13)/F:11,1,3,2,7,8,5,4,6,9,10,14,12,15,13/rA:25cCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;s8s9;s5;d9;s6s10;s9;s10;s1;s2;s3;s7;s8;s11;s11;s11;s14;s15;/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;4.0803,2.6463,0;3.4774,1.0034,0;.8676,2.5138,0;5.0656,2.8173,0;2.6052,1.5109,0;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;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.6119,3.8834,0;4.784,1.2102,0;

Duplicates ChEBI34285_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	NDNLINRFIZVPBU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.1738
PSA	66.76
MR	53.6556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.90404
PM7_Total_Energy_ev	-2666.75378
PM7_Electronic_Energy_ev	-15368.05631
PM7_Dipole_Debye	3.91616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	220.22
PM7_COSMO_Volue_cubic_ang	236.02
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.0432501192605845
OPENEYE_Name	(2~{R})-2-hydroxy-8-methyl-chromene-2-carboxylic acid
SMILES	c1cc2c(c(c1)C)OC(C=C2)(C(=O)O)O
Canonical_SMILES	Cc1cccc2c1O[C@](O)(C=C2)C(=O)O
InChI	1/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/t11-/m1/s1
AuxInfo	1/1/N:11,1,3,2,7,8,5,4,6,9,10,12,14,15,13/E:(12,13)/F:11,1,3,2,7,8,5,4,6,9,10,14,12,15,13/rA:25cCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;s8s9;s5;d9;s6s10;s9;s10;s1;s2;s3;s7;s8;s11;s11;s11;s14;s15;/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;4.0803,2.6463,0;3.4774,1.0034,0;.8676,2.5138,0;5.0656,2.8173,0;2.6052,1.5109,0;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;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.6119,3.8834,0;4.784,1.2102,0;
Duplicates	ChEBI34285_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34285_s0.sdf