CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186712 (101210)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey VLPCQMHZJMTSIW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.3846

PSA 37.3

MR 71.8408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.55982

PM7_Total_Energy_ev -2701.36599

PM7_Electronic_Energy_ev -15883.39143

PM7_Dipole_Debye 1.68562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev 0.016

PM7_COSMO_Area_square_ang 322.79

PM7_COSMO_Volue_cubic_ang 322.28

PM7_Electron_Affinity_ev -0.016

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.161

PM7_Global_Hardness_ev 4.5805

PM7_Global_Softness_ev 0.21831677764436197

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.145125

PM7_Electrophilicity_ev 2.2742779445475385

OPENEYE_Name (~{E})-pentadec-10-en-6,8-diynoic acid

SMILES C(#CC=CCCCC)C#CCCCCC(=O)O

Canonical_SMILES CCCC/C=C/C#CC#CCCCCC(=O)O

InChI 1/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/b6-5+

AuxInfo 1/1/N:8,12,14,10,6,5,3,1,2,4,9,13,15,11,7,16,17/E:(16,17)/F:8,12,14,10,6,5,3,1,2,4,9,13,15,11,7,17,16/rA:37nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;;s4;s6;s7;s8;s9;s10s12;s11s13;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;7,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;6,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;5,0,0;7.5,-.866,0;7.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-6.5,-1.366,0;-7,-.866,0;-6.5,-.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;5,-.5,0;5,.5,0;8,.866,0;

Duplicates ChEBI186712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	VLPCQMHZJMTSIW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.3846
PSA	37.3
MR	71.8408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.55982
PM7_Total_Energy_ev	-2701.36599
PM7_Electronic_Energy_ev	-15883.39143
PM7_Dipole_Debye	1.68562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	0.016
PM7_COSMO_Area_square_ang	322.79
PM7_COSMO_Volue_cubic_ang	322.28
PM7_Electron_Affinity_ev	-0.016
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.161
PM7_Global_Hardness_ev	4.5805
PM7_Global_Softness_ev	0.21831677764436197
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.145125
PM7_Electrophilicity_ev	2.2742779445475385
OPENEYE_Name	(~{E})-pentadec-10-en-6,8-diynoic acid
SMILES	C(#CC=CCCCC)C#CCCCCC(=O)O
Canonical_SMILES	CCCC/C=C/C#CC#CCCCCC(=O)O
InChI	1/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/b6-5+
AuxInfo	1/1/N:8,12,14,10,6,5,3,1,2,4,9,13,15,11,7,16,17/E:(16,17)/F:8,12,14,10,6,5,3,1,2,4,9,13,15,11,7,17,16/rA:37nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;;s4;s6;s7;s8;s9;s10s12;s11s13;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;7,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;6,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;5,0,0;7.5,-.866,0;7.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-6.5,-1.366,0;-7,-.866,0;-6.5,-.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;5,-.5,0;5,.5,0;8,.866,0;
Duplicates	ChEBI186712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186712.sdf