CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28422_t1 (8208)

Formula C₆H₉O₃

MW 129.14

InChIKey OPBQQJOQOGWRME-DUKHXRGCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.313

PSA 57.53

MR 33.8256

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.50851

PM7_Total_Energy_ev -1746.60032

PM7_Electronic_Energy_ev -7500.86591

PM7_Dipole_Debye 12.18792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.789

PM7_LUMO_Energy_ev 4.873

PM7_COSMO_Area_square_ang 168.8

PM7_COSMO_Volue_cubic_ang 160.38

PM7_Electron_Affinity_ev -4.873

PM7_Ionization_Energy_ev 4.789

PM7_Energy_Gap_ev 9.662

PM7_Global_Hardness_ev 4.831

PM7_Global_Softness_ev 0.206996481059822

PM7_Chemical_Potential_ev 0.042

PM7_Electronigativity_ev -0.042

PM7_Back_Donation_Energy_ev -1.20775

PM7_Electrophilicity_ev 0.00018257089629476297

OPENEYE_Name (~{Z})-3-hydroxyhex-2-enoate

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

Canonical_SMILES CCC/C(=C/C(=O)O)/O

InChI 1/C6H10O3/c1-2-3-5(7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4-

AuxInfo 1/1/N:3,6,5,4,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCOOO-HHHHHHHHH/rB:;;w1s2;s1;s3s5;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI28422_t1;ChEBI37030_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	OPBQQJOQOGWRME-DUKHXRGCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.313
PSA	57.53
MR	33.8256
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.50851
PM7_Total_Energy_ev	-1746.60032
PM7_Electronic_Energy_ev	-7500.86591
PM7_Dipole_Debye	12.18792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.789
PM7_LUMO_Energy_ev	4.873
PM7_COSMO_Area_square_ang	168.8
PM7_COSMO_Volue_cubic_ang	160.38
PM7_Electron_Affinity_ev	-4.873
PM7_Ionization_Energy_ev	4.789
PM7_Energy_Gap_ev	9.662
PM7_Global_Hardness_ev	4.831
PM7_Global_Softness_ev	0.206996481059822
PM7_Chemical_Potential_ev	0.042
PM7_Electronigativity_ev	-0.042
PM7_Back_Donation_Energy_ev	-1.20775
PM7_Electrophilicity_ev	0.00018257089629476297
OPENEYE_Name	(~{Z})-3-hydroxyhex-2-enoate
SMILES	C(=CC(=O)[O-])(CCC)O
Canonical_SMILES	CCC/C(=C/C(=O)O)/O
InChI	1/C6H10O3/c1-2-3-5(7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4-
AuxInfo	1/1/N:3,6,5,4,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCOOO-HHHHHHHHH/rB:;;w1s2;s1;s3s5;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI28422_t1;ChEBI37030_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t1.sdf