CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15592_s0 (4996)

Formula C₇H₁₀O₅

MW 174.15

InChIKey RNQHMTFBUSSBJQ-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 2

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 0.27

logP -0.2113

PSA 94.83

MR 40.4684

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.18227

PM7_Total_Energy_ev -2472.48431

PM7_Electronic_Energy_ev -12562.28359

PM7_Dipole_Debye 12.39258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.976

PM7_LUMO_Energy_ev 10.234

PM7_COSMO_Area_square_ang 191.18

PM7_COSMO_Volue_cubic_ang 205.16

PM7_Electron_Affinity_ev -10.234

PM7_Ionization_Energy_ev 0.976

PM7_Energy_Gap_ev 11.21

PM7_Global_Hardness_ev 5.605

PM7_Global_Softness_ev 0.1784121320249777

PM7_Chemical_Potential_ev 4.629

PM7_Electronigativity_ev -4.629

PM7_Back_Donation_Energy_ev -1.40125

PM7_Electrophilicity_ev 1.9114755575379125

OPENEYE_Name (2~{S},3~{R})-2-hydroxy-3-isopropyl-butanedioate

SMILES C(=O)(C(C(C(=O)[O-])O)C(C)C)[O-]

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

InChI 1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2

InChI_3D 1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,7,5,6,1,2,12,8,10,9,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s12;/rC:;1.2321,-1.866,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;-.134,-2.2321,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;.116,-2.6651,0;

Duplicates ChEBI15592_s0;ChEBI35121

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	RNQHMTFBUSSBJQ-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	2
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	0.27
logP	-0.2113
PSA	94.83
MR	40.4684
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.18227
PM7_Total_Energy_ev	-2472.48431
PM7_Electronic_Energy_ev	-12562.28359
PM7_Dipole_Debye	12.39258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.976
PM7_LUMO_Energy_ev	10.234
PM7_COSMO_Area_square_ang	191.18
PM7_COSMO_Volue_cubic_ang	205.16
PM7_Electron_Affinity_ev	-10.234
PM7_Ionization_Energy_ev	0.976
PM7_Energy_Gap_ev	11.21
PM7_Global_Hardness_ev	5.605
PM7_Global_Softness_ev	0.1784121320249777
PM7_Chemical_Potential_ev	4.629
PM7_Electronigativity_ev	-4.629
PM7_Back_Donation_Energy_ev	-1.40125
PM7_Electrophilicity_ev	1.9114755575379125
OPENEYE_Name	(2~{S},3~{R})-2-hydroxy-3-isopropyl-butanedioate
SMILES	C(=O)(C(C(C(=O)[O-])O)C(C)C)[O-]
Canonical_SMILES	CC([C@H]([C@@H](C(=O)O)O)C(=O)O)C
InChI	1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2
InChI_3D	1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,7,5,6,1,2,12,8,10,9,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s12;/rC:;1.2321,-1.866,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;-.134,-2.2321,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;.116,-2.6651,0;
Duplicates	ChEBI15592_s0;ChEBI35121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15592_s0.sdf