CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180214_t0 (96110)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey MTDCXFZGUVZRSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.98561

PM7_Total_Energy_ev -2062.29869

PM7_Electronic_Energy_ev -11268.17444

PM7_Dipole_Debye 2.06599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.782

PM7_COSMO_Area_square_ang 243.39

PM7_COSMO_Volue_cubic_ang 241.7

PM7_Electron_Affinity_ev -0.782

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.7

PM7_Global_Hardness_ev 5.35

PM7_Global_Softness_ev 0.18691588785046728

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.3375

PM7_Electrophilicity_ev 1.9501517757009346

OPENEYE_Name methyl (~{Z})-non-3-enoate

SMILES C(=CCCCCC)CC(=O)OC

Canonical_SMILES CCCCC/C=CCC(=O)OC

InChI 1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3/b8-7-

AuxInfo 1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s8s9;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,1.7321,0;2,-5.1962,0;-1,3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;

Duplicates ChEBI180214_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	MTDCXFZGUVZRSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.98561
PM7_Total_Energy_ev	-2062.29869
PM7_Electronic_Energy_ev	-11268.17444
PM7_Dipole_Debye	2.06599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.782
PM7_COSMO_Area_square_ang	243.39
PM7_COSMO_Volue_cubic_ang	241.7
PM7_Electron_Affinity_ev	-0.782
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.7
PM7_Global_Hardness_ev	5.35
PM7_Global_Softness_ev	0.18691588785046728
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.3375
PM7_Electrophilicity_ev	1.9501517757009346
OPENEYE_Name	methyl (~{Z})-non-3-enoate
SMILES	C(=CCCCCC)CC(=O)OC
Canonical_SMILES	CCCCC/C=CCC(=O)OC
InChI	1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3/b8-7-
AuxInfo	1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s8s9;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,1.7321,0;2,-5.1962,0;-1,3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;
Duplicates	ChEBI180214_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t0.sdf