CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189765 (103913)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey XNLVWARRDCVUBL-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 5.24

logP 4.7755

PSA 37.3

MR 78.9598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.42013

PM7_Total_Energy_ev -2934.63334

PM7_Electronic_Energy_ev -18404.80116

PM7_Dipole_Debye 1.89791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 362.43

PM7_COSMO_Volue_cubic_ang 366.28

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 10.987

PM7_Global_Hardness_ev 5.4935

PM7_Global_Softness_ev 0.1820333120961136

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.373375

PM7_Electrophilicity_ev 2.026416879038864

OPENEYE_Name hexadec-7-ynoic acid

SMILES C(#CCCCCCCCC)CCCCCC(=O)O

Canonical_SMILES CCCCCCCCC#CCCCCCC(=O)O

InChI 1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,11-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,11-15H2,1H3,(H,17,18)

AuxInfo 1/1/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17,18/E:(17,18)/F:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s14s15;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-6,0,0;4,5,0;-1,0,0;2,0,0;-5,0,0;4,4,0;-2,0,0;3,0,0;-4,0,0;4,3,0;-3,0,0;4,0,0;4,2,0;4,1,0;-6.5,.866,0;-6.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-5,.5,0;-5,-.5,0;4.5,4,0;3.5,4,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-4,.5,0;-4,-.5,0;4.5,3,0;3.5,3,0;-3,-.5,0;-3,.5,0;4.5,0,0;4,-.5,0;4.5,2,0;3.5,2,0;3.5,1,0;4.5,1,0;-7,-.866,0;

Duplicates ChEBI189765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	XNLVWARRDCVUBL-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	5.24
logP	4.7755
PSA	37.3
MR	78.9598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.42013
PM7_Total_Energy_ev	-2934.63334
PM7_Electronic_Energy_ev	-18404.80116
PM7_Dipole_Debye	1.89791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	362.43
PM7_COSMO_Volue_cubic_ang	366.28
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	10.987
PM7_Global_Hardness_ev	5.4935
PM7_Global_Softness_ev	0.1820333120961136
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.373375
PM7_Electrophilicity_ev	2.026416879038864
OPENEYE_Name	hexadec-7-ynoic acid
SMILES	C(#CCCCCCCCC)CCCCCC(=O)O
Canonical_SMILES	CCCCCCCCC#CCCCCCC(=O)O
InChI	1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,11-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,11-15H2,1H3,(H,17,18)
AuxInfo	1/1/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17,18/E:(17,18)/F:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s14s15;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-6,0,0;4,5,0;-1,0,0;2,0,0;-5,0,0;4,4,0;-2,0,0;3,0,0;-4,0,0;4,3,0;-3,0,0;4,0,0;4,2,0;4,1,0;-6.5,.866,0;-6.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-5,.5,0;-5,-.5,0;4.5,4,0;3.5,4,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-4,.5,0;-4,-.5,0;4.5,3,0;3.5,3,0;-3,-.5,0;-3,.5,0;4.5,0,0;4,-.5,0;4.5,2,0;3.5,2,0;3.5,1,0;4.5,1,0;-7,-.866,0;
Duplicates	ChEBI189765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189765.sdf