CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195357 (108475)

Formula C₁₇H₃₂O₂

MW 268.44

InChIKey UGYWQWBHSCTOQG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

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 5.61

logP 5.7184

PSA 37.3

MR 85.1308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.56577

PM7_Total_Energy_ev -3112.48401

PM7_Electronic_Energy_ev -20884.41952

PM7_Dipole_Debye 1.97941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 382.33

PM7_COSMO_Volue_cubic_ang 399

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 1.8754530218992063

OPENEYE_Name (~{Z})-heptadec-13-enoic acid

SMILES C(=CCCCCCCCCCCCC(=O)O)CCC

Canonical_SMILES CCC/C=CCCCCCCCCCCCC(=O)O

InChI 1/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h4-5H,2-3,6-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h4-5H,2-3,6-16H2,1H3,(H,18,19)/b5-4-

AuxInfo 1/1/N:4,8,5,1,2,6,9,11,13,15,17,16,14,12,10,7,3,18,19/E:(18,19)/F:4,8,5,1,2,6,9,11,13,15,17,16,14,12,10,7,3,19,18/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7;s9;s10;s11;s12;s13;s14;s15s16;d3;s3;s1;s2;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:;-.5,-.866,0;5.5,-11.2583,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;1,-3.4641,0;4,-8.6603,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;5,-12.1244,0;6.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;4.567,-10.6423,0;5.433,-10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;3.567,-8.9103,0;4.433,-8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;6.75,-11.6913,0;

Duplicates ChEBI195357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.sdf

Formula	C₁₇H₃₂O₂
MW	268.44
InChIKey	UGYWQWBHSCTOQG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
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	5.61
logP	5.7184
PSA	37.3
MR	85.1308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.56577
PM7_Total_Energy_ev	-3112.48401
PM7_Electronic_Energy_ev	-20884.41952
PM7_Dipole_Debye	1.97941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	382.33
PM7_COSMO_Volue_cubic_ang	399
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	1.8754530218992063
OPENEYE_Name	(~{Z})-heptadec-13-enoic acid
SMILES	C(=CCCCCCCCCCCCC(=O)O)CCC
Canonical_SMILES	CCC/C=CCCCCCCCCCCCC(=O)O
InChI	1/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h4-5H,2-3,6-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h4-5H,2-3,6-16H2,1H3,(H,18,19)/b5-4-
AuxInfo	1/1/N:4,8,5,1,2,6,9,11,13,15,17,16,14,12,10,7,3,18,19/E:(18,19)/F:4,8,5,1,2,6,9,11,13,15,17,16,14,12,10,7,3,19,18/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7;s9;s10;s11;s12;s13;s14;s15s16;d3;s3;s1;s2;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:;-.5,-.866,0;5.5,-11.2583,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;1,-3.4641,0;4,-8.6603,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;5,-12.1244,0;6.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;4.567,-10.6423,0;5.433,-10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;3.567,-8.9103,0;4.433,-8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;6.75,-11.6913,0;
Duplicates	ChEBI195357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195357.sdf