CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180163 (96082)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey JMXCLEFVXYXEQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 17

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 1

XLogP3 0

XLogP 6.27

logP 5.03

PSA 26.3

MR 87.613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.39301

PM7_Total_Energy_ev -3206.37261

PM7_Electronic_Energy_ev -25316.64482

PM7_Dipole_Debye 2.04834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev 0.576

PM7_COSMO_Area_square_ang 337.12

PM7_COSMO_Volue_cubic_ang 413.27

PM7_Electron_Affinity_ev -0.576

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 1.89676086622245

OPENEYE_Name [(~{Z})-hexadec-13-en-11-ynyl] acetate

SMILES C(#CCCCCCCCCCCOC(=O)C)C=CCC

Canonical_SMILES CC/C=CC#CCCCCCCCCCCOC(=O)C

InChI 1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3

InChI_3D 1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-

AuxInfo 1/0/N:7,6,9,4,3,1,2,8,10,11,12,13,14,15,16,17,18,5,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s5;;s2;s4s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;d5;s5s18;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;-1.5,.866,0;7.134,4.5,0;7.134,5.5,0;-3.5,.866,0;2,0,0;-2.5,.866,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;8,1,0;8,2,0;8,3,0;6.268,4,0;8,4,0;-1.25,-.433,0;-1.25,1.299,0;6.634,5.5,0;7.634,5.5,0;7.134,6,0;-3.5,1.366,0;-4,.866,0;-3.5,.366,0;2,.5,0;2,-.5,0;-2.5,1.366,0;-2.5,.366,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,.5,0;7,-.5,0;8.5,0,0;8,-.5,0;7.5,1,0;8.5,1,0;7.5,2,0;8.5,2,0;7.5,3,0;8.5,3,0;

Duplicates ChEBI180163

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	JMXCLEFVXYXEQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	17
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	1
XLogP3	0
XLogP	6.27
logP	5.03
PSA	26.3
MR	87.613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.39301
PM7_Total_Energy_ev	-3206.37261
PM7_Electronic_Energy_ev	-25316.64482
PM7_Dipole_Debye	2.04834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	0.576
PM7_COSMO_Area_square_ang	337.12
PM7_COSMO_Volue_cubic_ang	413.27
PM7_Electron_Affinity_ev	-0.576
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	1.89676086622245
OPENEYE_Name	[(~{Z})-hexadec-13-en-11-ynyl] acetate
SMILES	C(#CCCCCCCCCCCOC(=O)C)C=CCC
Canonical_SMILES	CC/C=CC#CCCCCCCCCCCOC(=O)C
InChI	1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3
InChI_3D	1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-
AuxInfo	1/0/N:7,6,9,4,3,1,2,8,10,11,12,13,14,15,16,17,18,5,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s5;;s2;s4s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;d5;s5s18;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;-1.5,.866,0;7.134,4.5,0;7.134,5.5,0;-3.5,.866,0;2,0,0;-2.5,.866,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;8,1,0;8,2,0;8,3,0;6.268,4,0;8,4,0;-1.25,-.433,0;-1.25,1.299,0;6.634,5.5,0;7.634,5.5,0;7.134,6,0;-3.5,1.366,0;-4,.866,0;-3.5,.366,0;2,.5,0;2,-.5,0;-2.5,1.366,0;-2.5,.366,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,.5,0;7,-.5,0;8.5,0,0;8,-.5,0;7.5,1,0;8.5,1,0;7.5,2,0;8.5,2,0;7.5,3,0;8.5,3,0;
Duplicates	ChEBI180163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180163.sdf