CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190380 (104440)

Formula C₁₇H₃₀O₂

MW 266.42

InChIKey OIDILZDVQSVDKF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 5.73

logP 5.1656

PSA 37.3

MR 83.7668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.05919

PM7_Total_Energy_ev -3084.48482

PM7_Electronic_Energy_ev -22681.16929

PM7_Dipole_Debye 1.70597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 342.99

PM7_COSMO_Volue_cubic_ang 402.11

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 10.946

PM7_Global_Hardness_ev 5.473

PM7_Global_Softness_ev 0.1827151470856934

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.36825

PM7_Electrophilicity_ev 1.9864397040014616

OPENEYE_Name heptadec-9-ynoic acid

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

Canonical_SMILES CCCCCCCC#CCCCCCCCC(=O)O

InChI 1/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-7,10-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-7,10-16H2,1H3,(H,18,19)

AuxInfo 1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,3,18,19/E:(18,19)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,3,19,18/rA:49nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s17;s17;s19;/rC:;1,0,0;9,0,0;-2,5,0;-1,0,0;2,0,0;8,0,0;-2,4,0;-2,0,0;3,0,0;7,0,0;-2,3,0;-2,1,0;4,0,0;6,0,0;-2,2,0;5,0,0;9.5,-.866,0;9.5,.866,0;-2.5,5,0;-1.5,5,0;-2,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.5,0;-1.5,4,0;-2.5,4,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;7,-.5,0;7,.5,0;-1.5,3,0;-2.5,3,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;-1.5,2,0;-2.5,2,0;5,.5,0;5,-.5,0;10,.866,0;

Duplicates ChEBI190380

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.sdf

Formula	C₁₇H₃₀O₂
MW	266.42
InChIKey	OIDILZDVQSVDKF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	5.73
logP	5.1656
PSA	37.3
MR	83.7668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.05919
PM7_Total_Energy_ev	-3084.48482
PM7_Electronic_Energy_ev	-22681.16929
PM7_Dipole_Debye	1.70597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	342.99
PM7_COSMO_Volue_cubic_ang	402.11
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	10.946
PM7_Global_Hardness_ev	5.473
PM7_Global_Softness_ev	0.1827151470856934
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.36825
PM7_Electrophilicity_ev	1.9864397040014616
OPENEYE_Name	heptadec-9-ynoic acid
SMILES	C(#CCCCCCCCC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCCC#CCCCCCCCC(=O)O
InChI	1/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-7,10-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-7,10-16H2,1H3,(H,18,19)
AuxInfo	1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,3,18,19/E:(18,19)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,3,19,18/rA:49nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s17;s17;s19;/rC:;1,0,0;9,0,0;-2,5,0;-1,0,0;2,0,0;8,0,0;-2,4,0;-2,0,0;3,0,0;7,0,0;-2,3,0;-2,1,0;4,0,0;6,0,0;-2,2,0;5,0,0;9.5,-.866,0;9.5,.866,0;-2.5,5,0;-1.5,5,0;-2,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.5,0;-1.5,4,0;-2.5,4,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;7,-.5,0;7,.5,0;-1.5,3,0;-2.5,3,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;-1.5,2,0;-2.5,2,0;5,.5,0;5,-.5,0;10,.866,0;
Duplicates	ChEBI190380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190380.sdf