CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37157_t1 (12019)

Formula C₁₀H₁₇O₃

MW 185.24

InChIKey DLISTIUTNTVJQI-KLBHZYSRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 7

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 3.18

logP 2.8734

PSA 57.53

MR 53.0536

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.78357

PM7_Total_Energy_ev -2346.45488

PM7_Electronic_Energy_ev -12541.86104

PM7_Dipole_Debye 21.95386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.819

PM7_LUMO_Energy_ev 4.826

PM7_COSMO_Area_square_ang 248.92

PM7_COSMO_Volue_cubic_ang 248.41

PM7_Electron_Affinity_ev -4.826

PM7_Ionization_Energy_ev 4.819

PM7_Energy_Gap_ev 9.645

PM7_Global_Hardness_ev 4.8225

PM7_Global_Softness_ev 0.20736132711249353

PM7_Chemical_Potential_ev 0.0035

PM7_Electronigativity_ev -0.0035

PM7_Back_Donation_Energy_ev -1.205625

PM7_Electrophilicity_ev 0.00000127008812856402

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

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

Canonical_SMILES CCCCCCC/C(=C/C(=O)O)/O

InChI 1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h8,11H,2-7H2,1H3,(H,12,13)/p-1/fC10H17O3/q-1

InChI_3D 1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h8,11H,2-7H2,1H3,(H,12,13)/b9-8-

AuxInfo 1/1/N:3,6,8,10,9,7,5,4,1,2,11,12,13/E:(12,13)/F:m/E:m/rA:30nCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8s9;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1.5,-.866,0;-5.6962,2.134,0;1,0,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;1.25,.433,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;

Duplicates ChEBI37157_t1;ChEBI75923_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.sdf

Formula	C₁₀H₁₇O₃
MW	185.24
InChIKey	DLISTIUTNTVJQI-KLBHZYSRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	7
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	3.18
logP	2.8734
PSA	57.53
MR	53.0536
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.78357
PM7_Total_Energy_ev	-2346.45488
PM7_Electronic_Energy_ev	-12541.86104
PM7_Dipole_Debye	21.95386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.819
PM7_LUMO_Energy_ev	4.826
PM7_COSMO_Area_square_ang	248.92
PM7_COSMO_Volue_cubic_ang	248.41
PM7_Electron_Affinity_ev	-4.826
PM7_Ionization_Energy_ev	4.819
PM7_Energy_Gap_ev	9.645
PM7_Global_Hardness_ev	4.8225
PM7_Global_Softness_ev	0.20736132711249353
PM7_Chemical_Potential_ev	0.0035
PM7_Electronigativity_ev	-0.0035
PM7_Back_Donation_Energy_ev	-1.205625
PM7_Electrophilicity_ev	0.00000127008812856402
OPENEYE_Name	(~{Z})-3-hydroxydec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCC)O
Canonical_SMILES	CCCCCCC/C(=C/C(=O)O)/O
InChI	1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h8,11H,2-7H2,1H3,(H,12,13)/p-1/fC10H17O3/q-1
InChI_3D	1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h8,11H,2-7H2,1H3,(H,12,13)/b9-8-
AuxInfo	1/1/N:3,6,8,10,9,7,5,4,1,2,11,12,13/E:(12,13)/F:m/E:m/rA:30nCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8s9;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1.5,-.866,0;-5.6962,2.134,0;1,0,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;1.25,.433,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;
Duplicates	ChEBI37157_t1;ChEBI75923_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t1.sdf