CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179402_t1 (95401)

Formula C₇H₁₁O₃

MW 143.16

InChIKey VVERMLYLXDHSAG-OLZDMPKUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

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 1.7

logP 1.7031

PSA 57.53

MR 38.6326

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.55723

PM7_Total_Energy_ev -1896.56257

PM7_Electronic_Energy_ev -8717.62905

PM7_Dipole_Debye 14.39634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.799

PM7_LUMO_Energy_ev 4.855

PM7_COSMO_Area_square_ang 188.76

PM7_COSMO_Volue_cubic_ang 182.19

PM7_Electron_Affinity_ev -4.855

PM7_Ionization_Energy_ev 4.799

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev 0.028

PM7_Electronigativity_ev -0.028

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 0.0000812098611974311

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

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

Canonical_SMILES CCCC/C(=C/C(=O)O)/O

InChI 1/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h5,8H,2-4H2,1H3,(H,9,10)/p-1/fC7H11O3/q-1

InChI_3D 1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h5,8H,2-4H2,1H3,(H,9,10)/b6-5-

AuxInfo 1/1/N:3,6,7,5,4,1,2,8,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCCOOO-HHHHHHHHHHH/rB:;;w1s2;s1;s3;s5s6;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,-.866,0;-2,-3.4641,0;1,0,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI179402_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.sdf

Formula	C₇H₁₁O₃
MW	143.16
InChIKey	VVERMLYLXDHSAG-OLZDMPKUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
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	1.7
logP	1.7031
PSA	57.53
MR	38.6326
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.55723
PM7_Total_Energy_ev	-1896.56257
PM7_Electronic_Energy_ev	-8717.62905
PM7_Dipole_Debye	14.39634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.799
PM7_LUMO_Energy_ev	4.855
PM7_COSMO_Area_square_ang	188.76
PM7_COSMO_Volue_cubic_ang	182.19
PM7_Electron_Affinity_ev	-4.855
PM7_Ionization_Energy_ev	4.799
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	0.028
PM7_Electronigativity_ev	-0.028
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	0.0000812098611974311
OPENEYE_Name	(~{Z})-3-hydroxyhept-2-enoate
SMILES	C(=CC(=O)[O-])(CCCC)O
Canonical_SMILES	CCCC/C(=C/C(=O)O)/O
InChI	1/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h5,8H,2-4H2,1H3,(H,9,10)/p-1/fC7H11O3/q-1
InChI_3D	1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h5,8H,2-4H2,1H3,(H,9,10)/b6-5-
AuxInfo	1/1/N:3,6,7,5,4,1,2,8,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCCOOO-HHHHHHHHHHH/rB:;;w1s2;s1;s3;s5s6;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,-.866,0;-2,-3.4641,0;1,0,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI179402_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t1.sdf