CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37107_t1 (12012)

Formula C₉H₁₅O₃

MW 171.22

InChIKey MCZUFNPJFQKEGC-XKGHFEHPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

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 2.45

logP 2.3392

PSA 57.53

MR 48.2466

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.22318

PM7_Total_Energy_ev -2196.06974

PM7_Electronic_Energy_ev -11612.59553

PM7_Dipole_Debye 16.22805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.6

PM7_LUMO_Energy_ev 4.899

PM7_COSMO_Area_square_ang 223.05

PM7_COSMO_Volue_cubic_ang 230.46

PM7_Electron_Affinity_ev -4.899

PM7_Ionization_Energy_ev 4.6

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev 0.1495

PM7_Electronigativity_ev -0.1495

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 0.002352905569007264

OPENEYE_Name (~{E})-3-hydroxy-7-methyl-oct-2-enoate

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

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

InChI 1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)/p-1/fC9H15O3/q-1

InChI_3D 1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)/b8-6+

AuxInfo 1/1/N:3,4,7,8,6,5,9,1,2,10,11,12/E:(1,2)(11,12)/F:m/E:m/rA:27nCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s6;s7;s3s4s8;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1.5,-.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI37107_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.sdf

Formula	C₉H₁₅O₃
MW	171.22
InChIKey	MCZUFNPJFQKEGC-XKGHFEHPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
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	2.45
logP	2.3392
PSA	57.53
MR	48.2466
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.22318
PM7_Total_Energy_ev	-2196.06974
PM7_Electronic_Energy_ev	-11612.59553
PM7_Dipole_Debye	16.22805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.6
PM7_LUMO_Energy_ev	4.899
PM7_COSMO_Area_square_ang	223.05
PM7_COSMO_Volue_cubic_ang	230.46
PM7_Electron_Affinity_ev	-4.899
PM7_Ionization_Energy_ev	4.6
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	0.1495
PM7_Electronigativity_ev	-0.1495
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	0.002352905569007264
OPENEYE_Name	(~{E})-3-hydroxy-7-methyl-oct-2-enoate
SMILES	C(=CC(=O)[O-])(CCCC(C)C)O
Canonical_SMILES	CC(CCC/C(=CC(=O)O)/O)C
InChI	1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)/p-1/fC9H15O3/q-1
InChI_3D	1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)/b8-6+
AuxInfo	1/1/N:3,4,7,8,6,5,9,1,2,10,11,12/E:(1,2)(11,12)/F:m/E:m/rA:27nCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s6;s7;s3s4s8;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1.5,-.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI37107_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t1.sdf