CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187199 (101642)

Formula C₁₇H₂₂O₂

MW 258.36

InChIKey NZSGEQZZLDDGIV-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 16

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 4.67

logP 3.612

PSA 37.3

MR 80.0908

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.17383

PM7_Total_Energy_ev -2973.05382

PM7_Electronic_Energy_ev -20317.85161

PM7_Dipole_Debye 1.58454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 325.04

PM7_COSMO_Volue_cubic_ang 373.97

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 10.689

PM7_Global_Hardness_ev 5.3445

PM7_Global_Softness_ev 0.1871082421180653

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.336125

PM7_Electrophilicity_ev 1.9748741930957059

OPENEYE_Name heptadeca-5,8,11-triynoic acid

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

Canonical_SMILES CCCCCC#CCC#CCC#CCCCC(=O)O

InChI 1/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)

AuxInfo 1/1/N:8,14,17,16,12,6,4,10,2,1,9,3,5,11,15,13,7,18,19/E:(18,19)/F:8,14,17,16,12,6,4,10,2,1,9,3,5,11,15,13,7,19,18/rA:41nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;t3;t4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14s16;d7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;1,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-7,0,0;5,-4,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-6,0,0;5,-3,0;-5,0,0;5,-1,0;5,-2,0;-7.5,.866,0;-7.5,-.866,0;5.5,-4,0;4.5,-4,0;5,-4.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5.5,0,0;5,.5,0;-6,.5,0;-6,-.5,0;4.5,-3,0;5.5,-3,0;-5,-.5,0;-5,.5,0;5.5,-1,0;4.5,-1,0;4.5,-2,0;5.5,-2,0;-8,-.866,0;

Duplicates ChEBI187199

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.sdf

Formula	C₁₇H₂₂O₂
MW	258.36
InChIKey	NZSGEQZZLDDGIV-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	16
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	4.67
logP	3.612
PSA	37.3
MR	80.0908
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.17383
PM7_Total_Energy_ev	-2973.05382
PM7_Electronic_Energy_ev	-20317.85161
PM7_Dipole_Debye	1.58454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	325.04
PM7_COSMO_Volue_cubic_ang	373.97
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	10.689
PM7_Global_Hardness_ev	5.3445
PM7_Global_Softness_ev	0.1871082421180653
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.336125
PM7_Electrophilicity_ev	1.9748741930957059
OPENEYE_Name	heptadeca-5,8,11-triynoic acid
SMILES	C(#CCC#CCCCCC)CC#CCCCC(=O)O
Canonical_SMILES	CCCCCC#CCC#CCC#CCCCC(=O)O
InChI	1/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)
AuxInfo	1/1/N:8,14,17,16,12,6,4,10,2,1,9,3,5,11,15,13,7,18,19/E:(18,19)/F:8,14,17,16,12,6,4,10,2,1,9,3,5,11,15,13,7,19,18/rA:41nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;t3;t4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14s16;d7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;1,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-7,0,0;5,-4,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-6,0,0;5,-3,0;-5,0,0;5,-1,0;5,-2,0;-7.5,.866,0;-7.5,-.866,0;5.5,-4,0;4.5,-4,0;5,-4.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5.5,0,0;5,.5,0;-6,.5,0;-6,-.5,0;4.5,-3,0;5.5,-3,0;-5,-.5,0;-5,.5,0;5.5,-1,0;4.5,-1,0;4.5,-2,0;5.5,-2,0;-8,-.866,0;
Duplicates	ChEBI187199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187199.sdf