CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28635_s0 (8317)

Formula C₇H₁₂O₅

MW 176.17

InChIKey BITYXLXUCSKTJS-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.0672

PSA 94.83

MR 40.5064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.31172

PM7_Total_Energy_ev -2499.49068

PM7_Electronic_Energy_ev -13261.06443

PM7_Dipole_Debye 3.8277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.922

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 191.23

PM7_COSMO_Volue_cubic_ang 206.84

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 10.922

PM7_Energy_Gap_ev 11.16

PM7_Global_Hardness_ev 5.58

PM7_Global_Softness_ev 0.17921146953405018

PM7_Chemical_Potential_ev -5.342

PM7_Electronigativity_ev 5.342

PM7_Back_Donation_Energy_ev -1.395

PM7_Electrophilicity_ev 2.5570756272401436

OPENEYE_Name (2~{R})-2-hydroxy-2-isopropyl-butanedioic acid

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

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

InChI 1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9,12/E:(1,2)/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;s1;s3s4;s2s5s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-.134,-2.2321,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;

Duplicates ChEBI28635_s0;ChEBI35128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	BITYXLXUCSKTJS-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.0672
PSA	94.83
MR	40.5064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.31172
PM7_Total_Energy_ev	-2499.49068
PM7_Electronic_Energy_ev	-13261.06443
PM7_Dipole_Debye	3.8277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.922
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	191.23
PM7_COSMO_Volue_cubic_ang	206.84
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	10.922
PM7_Energy_Gap_ev	11.16
PM7_Global_Hardness_ev	5.58
PM7_Global_Softness_ev	0.17921146953405018
PM7_Chemical_Potential_ev	-5.342
PM7_Electronigativity_ev	5.342
PM7_Back_Donation_Energy_ev	-1.395
PM7_Electrophilicity_ev	2.5570756272401436
OPENEYE_Name	(2~{R})-2-hydroxy-2-isopropyl-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(C(C)C)O)O
Canonical_SMILES	OC(=O)C[C@](C(=O)O)(C(C)C)O
InChI	1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9,12/E:(1,2)/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;s1;s3s4;s2s5s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-.134,-2.2321,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;
Duplicates	ChEBI28635_s0;ChEBI35128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28635_s0.sdf