CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29736 (8788)

Formula C₁₇H₃₂O₂

MW 268.44

InChIKey WFTPSUGFEZHCGU-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 10

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 6.06

logP 5.5523

PSA 37.3

MR 83.4908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.21174

PM7_Total_Energy_ev -3113.11175

PM7_Electronic_Energy_ev -21555.4048

PM7_Dipole_Debye 1.84519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.659

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 387.72

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.659

PM7_Energy_Gap_ev 11.462

PM7_Global_Hardness_ev 5.731

PM7_Global_Softness_ev 0.17448961786773687

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.43275

PM7_Electrophilicity_ev 2.1187562380038387

OPENEYE_Name 11-cyclohexylundecanoic acid

SMILES C(=O)(CCCCCCCCCCC1CCCCC1)O

Canonical_SMILES OC(=O)CCCCCCCCCCC1CCCCC1

InChI 1/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)

AuxInfo 1/1/N:17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,18,19/E:(9,10)(13,14)(18,19)/F:17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,19,18/E:(9,10)(13,14)/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:-7.5704,10.9965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9262,10.2318,0;-1.1275,3.3488,0;-6.2819,9.467,0;-1.7718,4.1135,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-4.9933,7.9374,0;-3.0604,5.6431,0;-4.349,7.1727,0;-3.7047,6.4079,0;-7.2303,11.9369,0;-8.5549,10.821,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-6.5438,10.5539,0;-7.3085,9.9096,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.8995,9.7891,0;-6.6642,9.1448,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-5.2552,9.0244,0;-6.02,8.3801,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-4.0871,6.0857,0;-3.3223,6.73,0;-8.8771,11.2034,0;

Duplicates ChEBI29736

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.sdf

Formula	C₁₇H₃₂O₂
MW	268.44
InChIKey	WFTPSUGFEZHCGU-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	10
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	6.06
logP	5.5523
PSA	37.3
MR	83.4908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.21174
PM7_Total_Energy_ev	-3113.11175
PM7_Electronic_Energy_ev	-21555.4048
PM7_Dipole_Debye	1.84519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.659
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	387.72
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.659
PM7_Energy_Gap_ev	11.462
PM7_Global_Hardness_ev	5.731
PM7_Global_Softness_ev	0.17448961786773687
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.43275
PM7_Electrophilicity_ev	2.1187562380038387
OPENEYE_Name	11-cyclohexylundecanoic acid
SMILES	C(=O)(CCCCCCCCCCC1CCCCC1)O
Canonical_SMILES	OC(=O)CCCCCCCCCCC1CCCCC1
InChI	1/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
AuxInfo	1/1/N:17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,18,19/E:(9,10)(13,14)(18,19)/F:17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,19,18/E:(9,10)(13,14)/rA:51nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:-7.5704,10.9965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9262,10.2318,0;-1.1275,3.3488,0;-6.2819,9.467,0;-1.7718,4.1135,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-4.9933,7.9374,0;-3.0604,5.6431,0;-4.349,7.1727,0;-3.7047,6.4079,0;-7.2303,11.9369,0;-8.5549,10.821,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-6.5438,10.5539,0;-7.3085,9.9096,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.8995,9.7891,0;-6.6642,9.1448,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-5.2552,9.0244,0;-6.02,8.3801,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-4.0871,6.0857,0;-3.3223,6.73,0;-8.8771,11.2034,0;
Duplicates	ChEBI29736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29736.sdf