CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30850_s0 (8975)

Formula C₇H₁₂O₅

MW 176.17

InChIKey LOLHYFQEDPGSHZ-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.0672

PSA 94.83

MR 40.4684

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.4022

PM7_Total_Energy_ev -2499.48714

PM7_Electronic_Energy_ev -12993.09348

PM7_Dipole_Debye 3.53075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.016

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 200.1

PM7_COSMO_Volue_cubic_ang 208.87

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 11.016

PM7_Energy_Gap_ev 11.297

PM7_Global_Hardness_ev 5.6485

PM7_Global_Softness_ev 0.177038151721696

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.412125

PM7_Electrophilicity_ev 2.5502395547490484

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

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)/f/h9,11H

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:3,4,5,6,7,1,2,12,10,8,11,9/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;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;1,0,0;-3.0981,-.366,0;-.5,.866,0;-2.2321,1.134,0;-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;-.25,1.299,0;-2.6651,1.384,0;-2.366,-1.2321,0;

Duplicates ChEBI30850_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	LOLHYFQEDPGSHZ-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.0672
PSA	94.83
MR	40.4684
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.4022
PM7_Total_Energy_ev	-2499.48714
PM7_Electronic_Energy_ev	-12993.09348
PM7_Dipole_Debye	3.53075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.016
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	200.1
PM7_COSMO_Volue_cubic_ang	208.87
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	11.016
PM7_Energy_Gap_ev	11.297
PM7_Global_Hardness_ev	5.6485
PM7_Global_Softness_ev	0.177038151721696
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.412125
PM7_Electrophilicity_ev	2.5502395547490484
OPENEYE_Name	(2~{R},3~{S})-2-hydroxy-3-propyl-butanedioic acid
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)/f/h9,11H
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:3,4,5,6,7,1,2,12,10,8,11,9/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;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;1,0,0;-3.0981,-.366,0;-.5,.866,0;-2.2321,1.134,0;-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;-.25,1.299,0;-2.6651,1.384,0;-2.366,-1.2321,0;
Duplicates	ChEBI30850_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30850_s0.sdf