CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30835_s0 (8964)

Formula C₇H₁₀O₇

MW 206.15

InChIKey YNOXCRMFGMSKIJ-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP -1.0025

PSA 132.13

MR 42.2782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.87371

PM7_Total_Energy_ev -3063.16208

PM7_Electronic_Energy_ev -16615.9809

PM7_Dipole_Debye 4.07164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 204.2

PM7_COSMO_Volue_cubic_ang 224.04

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 2.795039744051911

OPENEYE_Name (2~{S},3~{S})-2-hydroxybutane-1,2,3-tricarboxylic acid

SMILES C(=O)(CC(C(=O)O)(C(C(=O)O)C)O)O

Canonical_SMILES OC(=O)C[C@]([C@@H](C(=O)O)C)(C(=O)O)O

InChI 1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:4,5,6,1,2,3,7,11,8,12,9,13,10,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;s1;s2s4;s3s5s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s4;s5;s5;s6;s11;s12;s13;s14;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.2321,-2.5981,0;-1.866,-.2321,0;-.5,.866,0;-.634,-4.0981,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-4.3481,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI30835_s0;ChEBI30836;ChEBI50948

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.sdf

Formula	C₇H₁₀O₇
MW	206.15
InChIKey	YNOXCRMFGMSKIJ-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	-1.0025
PSA	132.13
MR	42.2782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.87371
PM7_Total_Energy_ev	-3063.16208
PM7_Electronic_Energy_ev	-16615.9809
PM7_Dipole_Debye	4.07164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	204.2
PM7_COSMO_Volue_cubic_ang	224.04
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	2.795039744051911
OPENEYE_Name	(2~{S},3~{S})-2-hydroxybutane-1,2,3-tricarboxylic acid
SMILES	C(=O)(CC(C(=O)O)(C(C(=O)O)C)O)O
Canonical_SMILES	OC(=O)C[C@]([C@@H](C(=O)O)C)(C(=O)O)O
InChI	1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:4,5,6,1,2,3,7,11,8,12,9,13,10,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;s1;s2s4;s3s5s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s4;s5;s5;s6;s11;s12;s13;s14;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.2321,-2.5981,0;-1.866,-.2321,0;-.5,.866,0;-.634,-4.0981,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-4.3481,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI30835_s0;ChEBI30836;ChEBI50948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30835_s0.sdf