CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27567 (7685)

Formula C₇H₁₂O₅

MW 176.17

InChIKey KLURIVUFKOVPER-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 8

Unbranched_Chain 3

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 -0.38

logP 0.0769

PSA 94.83

MR 40.5064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.22876

PM7_Total_Energy_ev -2499.5355

PM7_Electronic_Energy_ev -13014.94027

PM7_Dipole_Debye 3.25357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.996

PM7_LUMO_Energy_ev 0.38

PM7_COSMO_Area_square_ang 199.62

PM7_COSMO_Volue_cubic_ang 208.51

PM7_Electron_Affinity_ev -0.38

PM7_Ionization_Energy_ev 10.996

PM7_Energy_Gap_ev 11.376

PM7_Global_Hardness_ev 5.688

PM7_Global_Softness_ev 0.17580872011251758

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -1.422

PM7_Electrophilicity_ev 2.476693389592124

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

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

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

InChI 1/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:3,5,6,4,1,2,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,5,6,4,1,2,7,10,8,11,9,12/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s4s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-1.866,-1.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI27567;ChEBI28652_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	KLURIVUFKOVPER-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	8
Unbranched_Chain	3
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	-0.38
logP	0.0769
PSA	94.83
MR	40.5064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.22876
PM7_Total_Energy_ev	-2499.5355
PM7_Electronic_Energy_ev	-13014.94027
PM7_Dipole_Debye	3.25357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.996
PM7_LUMO_Energy_ev	0.38
PM7_COSMO_Area_square_ang	199.62
PM7_COSMO_Volue_cubic_ang	208.51
PM7_Electron_Affinity_ev	-0.38
PM7_Ionization_Energy_ev	10.996
PM7_Energy_Gap_ev	11.376
PM7_Global_Hardness_ev	5.688
PM7_Global_Softness_ev	0.17580872011251758
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-1.422
PM7_Electrophilicity_ev	2.476693389592124
OPENEYE_Name	(2~{R})-2-hydroxy-2-propyl-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CCC)O)O
Canonical_SMILES	CCC[C@](C(=O)O)(CC(=O)O)O
InChI	1/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:3,5,6,4,1,2,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,5,6,4,1,2,7,10,8,11,9,12/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s4s6;d1;d2;s1;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-1.866,-1.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI27567;ChEBI28652_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27567.sdf