CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180161_s0 (96080)

Formula C₇H₁₀O₅

MW 174.15

InChIKey HBKNKDDAXCBQRH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -1.0604

PSA 94.83

MR 39.5844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.91688

PM7_Total_Energy_ev -2471.25681

PM7_Electronic_Energy_ev -11574.45224

PM7_Dipole_Debye 3.20249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 204.02

PM7_COSMO_Volue_cubic_ang 200.03

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -6.1515

PM7_Electronigativity_ev 6.1515

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 4.204083129652261

OPENEYE_Name (~{E},6~{S})-6,7-dihydroxy-4-oxo-hept-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CC(CO)O

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

InChI 1/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/b2-1+/t6-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,7,4,11,8,12,9,10/E:(11,12)/F:1,2,5,6,3,7,4,11,8,12,10,9/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:w1;s1;s2;s3;;s5s6;d3;d4;s4;s6;s7;s1;s2;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-.366,3.0981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.25,-3.0311,0;1.25,4.7631,0;-.799,2.8481,0;

Duplicates ChEBI180161_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	HBKNKDDAXCBQRH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-1.0604
PSA	94.83
MR	39.5844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.91688
PM7_Total_Energy_ev	-2471.25681
PM7_Electronic_Energy_ev	-11574.45224
PM7_Dipole_Debye	3.20249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	204.02
PM7_COSMO_Volue_cubic_ang	200.03
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-6.1515
PM7_Electronigativity_ev	6.1515
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	4.204083129652261
OPENEYE_Name	(~{E},6~{S})-6,7-dihydroxy-4-oxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CC(CO)O
Canonical_SMILES	OC[C@H](CC(=O)/C=C/C(=O)O)O
InChI	1/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/b2-1+/t6-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,7,4,11,8,12,9,10/E:(11,12)/F:1,2,5,6,3,7,4,11,8,12,10,9/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:w1;s1;s2;s3;;s5s6;d3;d4;s4;s6;s7;s1;s2;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-.366,3.0981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.25,-3.0311,0;1.25,4.7631,0;-.799,2.8481,0;
Duplicates	ChEBI180161_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180161_s0.sdf