CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180214_t1 (96111)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey ZWNPUELCBZVMDA-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 3.22

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.70409

PM7_Total_Energy_ev -2062.28273

PM7_Electronic_Energy_ev -11396.18193

PM7_Dipole_Debye 2.05478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 241.29

PM7_COSMO_Volue_cubic_ang 241.36

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 10.439

PM7_Global_Hardness_ev 5.2195

PM7_Global_Softness_ev 0.1915892326851231

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -1.304875

PM7_Electrophilicity_ev 2.6358147571606474

OPENEYE_Name methyl (~{E})-non-2-enoate

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

Canonical_SMILES CCCCCC/C=C/C(=O)OC

InChI 1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+

AuxInfo 1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2;s4;s7;s8s9;d3;s3s5;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-3,-5.1962,0;-3,0,0;-.5,.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-2,1.7321,0;-2,0,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-3,-.5,0;-3,.5,0;-3.5,0,0;-.25,1.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI180214_t1;ChEBI180217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	ZWNPUELCBZVMDA-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	3.22
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.70409
PM7_Total_Energy_ev	-2062.28273
PM7_Electronic_Energy_ev	-11396.18193
PM7_Dipole_Debye	2.05478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	241.29
PM7_COSMO_Volue_cubic_ang	241.36
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	10.439
PM7_Global_Hardness_ev	5.2195
PM7_Global_Softness_ev	0.1915892326851231
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-1.304875
PM7_Electrophilicity_ev	2.6358147571606474
OPENEYE_Name	methyl (~{E})-non-2-enoate
SMILES	C(=CC(=O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=C/C(=O)OC
InChI	1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
AuxInfo	1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2;s4;s7;s8s9;d3;s3s5;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-3,-5.1962,0;-3,0,0;-.5,.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-2,1.7321,0;-2,0,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-3,-.5,0;-3,.5,0;-3.5,0,0;-.25,1.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI180214_t1;ChEBI180217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180214_t1.sdf