CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187522 (101937)

Formula C₁₇H₃₂O₂

MW 268.44

InChIKey KMWWFKLFHOTNEH-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 16

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 6.1

logP 5.7184

PSA 37.3

MR 85.1308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.47243

PM7_Total_Energy_ev -3112.363

PM7_Electronic_Energy_ev -20623.04934

PM7_Dipole_Debye 1.62805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 386.02

PM7_COSMO_Volue_cubic_ang 398.91

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 10.92

PM7_Global_Hardness_ev 5.46

PM7_Global_Softness_ev 0.18315018315018314

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.365

PM7_Electrophilicity_ev 1.9920234432234432

OPENEYE_Name heptadec-16-enoic acid

SMILES C=CCCCCCCCCCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCCCCCCCCCC(=O)O

InChI 1/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(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/h2H,1,3-16H2,(H,18,19)

AuxInfo 1/1/N:1,2,4,6,8,10,12,14,16,17,15,13,11,9,7,5,3,18,19/E:(18,19)/F:1,2,4,6,8,10,12,14,16,17,15,13,11,9,7,5,3,19,18/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d3;s3;s1;s1;s2;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;8.5,12.9904,0;1.5,.866,0;8,12.1244,0;2,1.7321,0;7.5,11.2583,0;2.5,2.5981,0;7,10.3923,0;3,3.4641,0;6.5,9.5263,0;3.5,4.3301,0;6,8.6603,0;4,5.1962,0;5.5,7.7942,0;4.5,6.0622,0;5,6.9282,0;9.5,12.9904,0;8,13.8564,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;8.433,11.8744,0;7.567,12.3744,0;1.567,1.9821,0;2.433,1.4821,0;7.933,11.0083,0;7.067,11.5083,0;2.067,2.8481,0;2.933,2.3481,0;7.433,10.1423,0;6.567,10.6423,0;2.567,3.7141,0;3.433,3.2141,0;6.933,9.2763,0;6.067,9.7763,0;3.067,4.5801,0;3.933,4.0801,0;6.433,8.4103,0;5.567,8.9103,0;3.567,5.4462,0;4.433,4.9462,0;5.933,7.5442,0;5.067,8.0442,0;4.067,6.3122,0;4.933,5.8122,0;5.433,6.6782,0;4.567,7.1782,0;8.25,14.2894,0;

Duplicates ChEBI187522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.sdf

Formula	C₁₇H₃₂O₂
MW	268.44
InChIKey	KMWWFKLFHOTNEH-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	16
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	6.1
logP	5.7184
PSA	37.3
MR	85.1308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.47243
PM7_Total_Energy_ev	-3112.363
PM7_Electronic_Energy_ev	-20623.04934
PM7_Dipole_Debye	1.62805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	386.02
PM7_COSMO_Volue_cubic_ang	398.91
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	10.92
PM7_Global_Hardness_ev	5.46
PM7_Global_Softness_ev	0.18315018315018314
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.365
PM7_Electrophilicity_ev	1.9920234432234432
OPENEYE_Name	heptadec-16-enoic acid
SMILES	C=CCCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCCCCCCCCCC(=O)O
InChI	1/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(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/h2H,1,3-16H2,(H,18,19)
AuxInfo	1/1/N:1,2,4,6,8,10,12,14,16,17,15,13,11,9,7,5,3,18,19/E:(18,19)/F:1,2,4,6,8,10,12,14,16,17,15,13,11,9,7,5,3,19,18/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d3;s3;s1;s1;s2;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;8.5,12.9904,0;1.5,.866,0;8,12.1244,0;2,1.7321,0;7.5,11.2583,0;2.5,2.5981,0;7,10.3923,0;3,3.4641,0;6.5,9.5263,0;3.5,4.3301,0;6,8.6603,0;4,5.1962,0;5.5,7.7942,0;4.5,6.0622,0;5,6.9282,0;9.5,12.9904,0;8,13.8564,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;8.433,11.8744,0;7.567,12.3744,0;1.567,1.9821,0;2.433,1.4821,0;7.933,11.0083,0;7.067,11.5083,0;2.067,2.8481,0;2.933,2.3481,0;7.433,10.1423,0;6.567,10.6423,0;2.567,3.7141,0;3.433,3.2141,0;6.933,9.2763,0;6.067,9.7763,0;3.067,4.5801,0;3.933,4.0801,0;6.433,8.4103,0;5.567,8.9103,0;3.567,5.4462,0;4.433,4.9462,0;5.933,7.5442,0;5.067,8.0442,0;4.067,6.3122,0;4.933,5.8122,0;5.433,6.6782,0;4.567,7.1782,0;8.25,14.2894,0;
Duplicates	ChEBI187522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187522.sdf