CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15594_s0 (4999)

Formula C₇H₁₀O₅

MW 174.15

InChIKey LOLHYFQEDPGSHZ-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 8

Unbranched_Chain 3

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 0.51

logP -0.0672

PSA 94.83

MR 40.4684

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.4015

PM7_Total_Energy_ev -2472.90612

PM7_Electronic_Energy_ev -12270.77989

PM7_Dipole_Debye 7.03766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.204

PM7_LUMO_Energy_ev 9.715

PM7_COSMO_Area_square_ang 197.56

PM7_COSMO_Volue_cubic_ang 204.58

PM7_Electron_Affinity_ev -9.715

PM7_Ionization_Energy_ev 1.204

PM7_Energy_Gap_ev 10.919

PM7_Global_Hardness_ev 5.4595

PM7_Global_Softness_ev 0.18316695668101474

PM7_Chemical_Potential_ev 4.2555

PM7_Electronigativity_ev -4.2555

PM7_Back_Donation_Energy_ev -1.364875

PM7_Electrophilicity_ev 1.6585108755380529

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

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

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

InChI 1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2

InChI_3D 1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,12,8,10,9,11/E:(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s6;s1;s2;d1;d2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s12;/rC:;-2.2321,.134,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;-1.866,-1.2321,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;-2.366,-1.2321,0;

Duplicates ChEBI15594_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	LOLHYFQEDPGSHZ-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	8
Unbranched_Chain	3
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	0.51
logP	-0.0672
PSA	94.83
MR	40.4684
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.4015
PM7_Total_Energy_ev	-2472.90612
PM7_Electronic_Energy_ev	-12270.77989
PM7_Dipole_Debye	7.03766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.204
PM7_LUMO_Energy_ev	9.715
PM7_COSMO_Area_square_ang	197.56
PM7_COSMO_Volue_cubic_ang	204.58
PM7_Electron_Affinity_ev	-9.715
PM7_Ionization_Energy_ev	1.204
PM7_Energy_Gap_ev	10.919
PM7_Global_Hardness_ev	5.4595
PM7_Global_Softness_ev	0.18316695668101474
PM7_Chemical_Potential_ev	4.2555
PM7_Electronigativity_ev	-4.2555
PM7_Back_Donation_Energy_ev	-1.364875
PM7_Electrophilicity_ev	1.6585108755380529
OPENEYE_Name	(2~{R},3~{S})-2-hydroxy-3-propyl-butanedioate
SMILES	C(=O)(C(CCC)C(C(=O)[O-])O)[O-]
Canonical_SMILES	CCC[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2
InChI_3D	1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,12,8,10,9,11/E:(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCO-O-OOOHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s6;s1;s2;d1;d2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s12;/rC:;-2.2321,.134,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;-1.866,-1.2321,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;-2.366,-1.2321,0;
Duplicates	ChEBI15594_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15594_s0.sdf