CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17084_s0 (6131)

Formula C₅H₈O₅

MW 148.12

InChIKey HWXBTNAVRSUOJR-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

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 -1.95

logP -0.7033

PSA 94.83

MR 30.8544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.59017

PM7_Total_Energy_ev -2199.62272

PM7_Electronic_Energy_ev -9568.02363

PM7_Dipole_Debye 1.45476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.206

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 169.1

PM7_COSMO_Volue_cubic_ang 165.17

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 11.206

PM7_Energy_Gap_ev 11.337

PM7_Global_Hardness_ev 5.6685

PM7_Global_Softness_ev 0.17641351327511687

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.417125

PM7_Electrophilicity_ev 2.7047637161506572

OPENEYE_Name (2~{S})-2-hydroxypentanedioic acid

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

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

InChI 1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:4,3,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;s3;s2s4;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;-2.799,-2.3481,0;

Duplicates ChEBI17084_s0;ChEBI32796;ChEBI32797

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	HWXBTNAVRSUOJR-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
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	-1.95
logP	-0.7033
PSA	94.83
MR	30.8544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.59017
PM7_Total_Energy_ev	-2199.62272
PM7_Electronic_Energy_ev	-9568.02363
PM7_Dipole_Debye	1.45476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.206
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	169.1
PM7_COSMO_Volue_cubic_ang	165.17
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	11.206
PM7_Energy_Gap_ev	11.337
PM7_Global_Hardness_ev	5.6685
PM7_Global_Softness_ev	0.17641351327511687
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.417125
PM7_Electrophilicity_ev	2.7047637161506572
OPENEYE_Name	(2~{S})-2-hydroxypentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)O
InChI	1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:4,3,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;s3;s2s4;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;-2.799,-2.3481,0;
Duplicates	ChEBI17084_s0;ChEBI32796;ChEBI32797
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17084_s0.sdf