CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1178 (286)

Formula C₇H₁₀O₅

MW 174.15

InChIKey BITYXLXUCSKTJS-WHVVRBBVNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP -0.0672

PSA 94.83

MR 40.5064

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.17073

PM7_Total_Energy_ev -2472.61254

PM7_Electronic_Energy_ev -12622.49478

PM7_Dipole_Debye 10.22574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.311

PM7_LUMO_Energy_ev 9.997

PM7_COSMO_Area_square_ang 187.61

PM7_COSMO_Volue_cubic_ang 203.29

PM7_Electron_Affinity_ev -9.997

PM7_Ionization_Energy_ev 1.311

PM7_Energy_Gap_ev 11.308

PM7_Global_Hardness_ev 5.654

PM7_Global_Softness_ev 0.17686593562079944

PM7_Chemical_Potential_ev 4.343

PM7_Electronigativity_ev -4.343

PM7_Back_Donation_Energy_ev -1.4135

PM7_Electrophilicity_ev 1.667991598868058

OPENEYE_Name (2~{S})-2-hydroxy-2-isopropyl-butanedioate

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)/p-2/fC7H10O5/q-2

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-/m0/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:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;;s1;s3s4;s2s5s6;s1;s2;d1;d2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;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;-.5,.866,0;-.134,-3.2321,0;1,0,0;.7321,-1.7321,0;-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;-1.866,-.7321,0;

Duplicates ChEBI1178;ChEBI28107_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	BITYXLXUCSKTJS-WHVVRBBVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	-0.0672
PSA	94.83
MR	40.5064
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.17073
PM7_Total_Energy_ev	-2472.61254
PM7_Electronic_Energy_ev	-12622.49478
PM7_Dipole_Debye	10.22574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.311
PM7_LUMO_Energy_ev	9.997
PM7_COSMO_Area_square_ang	187.61
PM7_COSMO_Volue_cubic_ang	203.29
PM7_Electron_Affinity_ev	-9.997
PM7_Ionization_Energy_ev	1.311
PM7_Energy_Gap_ev	11.308
PM7_Global_Hardness_ev	5.654
PM7_Global_Softness_ev	0.17686593562079944
PM7_Chemical_Potential_ev	4.343
PM7_Electronigativity_ev	-4.343
PM7_Back_Donation_Energy_ev	-1.4135
PM7_Electrophilicity_ev	1.667991598868058
OPENEYE_Name	(2~{S})-2-hydroxy-2-isopropyl-butanedioate
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)/p-2/fC7H10O5/q-2
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-/m0/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:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;;s1;s3s4;s2s5s6;s1;s2;d1;d2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;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;-.5,.866,0;-.134,-3.2321,0;1,0,0;.7321,-1.7321,0;-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;-1.866,-.7321,0;
Duplicates	ChEBI1178;ChEBI28107_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1178.sdf