CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187707 (102113)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey JBTBXKNLITZKLW-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 12

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 7.05

logP 6.3325

PSA 37.3

MR 93.1048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.18978

PM7_Total_Energy_ev -3413.03267

PM7_Electronic_Energy_ev -24548.34901

PM7_Dipole_Debye 1.84394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.643

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 403.54

PM7_COSMO_Volue_cubic_ang 428.85

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.643

PM7_Energy_Gap_ev 11.445

PM7_Global_Hardness_ev 5.7225

PM7_Global_Softness_ev 0.17474879860200962

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.430625

PM7_Electrophilicity_ev 2.1154495631280037

OPENEYE_Name 13-cyclohexyltridecanoic acid

SMILES C(=O)(CCCCCCCCCCCCC1CCCCC1)O

Canonical_SMILES OC(=O)CCCCCCCCCCCCC1CCCCC1

InChI 1/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)

AuxInfo 1/1/N:19,18,17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,20,21/E:(11,12)(15,16)(20,21)/F:19,18,17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,21,20/E:(11,12)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;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;s18;s18;s19;s19;s21;/rC:-8.859,12.5261,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-8.2147,11.7613,0;-1.1275,3.3488,0;-7.5704,10.9966,0;-1.7718,4.1135,0;-6.9262,10.2318,0;-2.4161,4.8783,0;-6.2819,9.467,0;-3.0604,5.6431,0;-5.6376,8.7022,0;-3.7047,6.4079,0;-4.9933,7.9374,0;-4.349,7.1727,0;-8.5189,13.4665,0;-9.8435,12.3505,0;.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;-7.8323,12.0835,0;-8.5971,11.4392,0;-1.5099,3.0266,0;-.7451,3.6709,0;-7.1881,11.3187,0;-7.9528,10.6744,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-6.5438,10.5539,0;-7.3085,9.9096,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-5.8995,9.7891,0;-6.6642,9.1448,0;-3.4428,5.321,0;-2.678,5.9652,0;-5.2552,9.0244,0;-6.02,8.3801,0;-4.0871,6.0857,0;-3.3223,6.73,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-10.1656,12.7329,0;

Duplicates ChEBI187707

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	JBTBXKNLITZKLW-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	12
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	7.05
logP	6.3325
PSA	37.3
MR	93.1048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.18978
PM7_Total_Energy_ev	-3413.03267
PM7_Electronic_Energy_ev	-24548.34901
PM7_Dipole_Debye	1.84394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.643
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	403.54
PM7_COSMO_Volue_cubic_ang	428.85
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.643
PM7_Energy_Gap_ev	11.445
PM7_Global_Hardness_ev	5.7225
PM7_Global_Softness_ev	0.17474879860200962
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.430625
PM7_Electrophilicity_ev	2.1154495631280037
OPENEYE_Name	13-cyclohexyltridecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCC1CCCCC1)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCC1CCCCC1
InChI	1/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)
AuxInfo	1/1/N:19,18,17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,20,21/E:(11,12)(15,16)(20,21)/F:19,18,17,16,15,14,13,12,2,11,3,4,10,9,5,6,8,7,1,21,20/E:(11,12)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;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;s18;s18;s19;s19;s21;/rC:-8.859,12.5261,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-8.2147,11.7613,0;-1.1275,3.3488,0;-7.5704,10.9966,0;-1.7718,4.1135,0;-6.9262,10.2318,0;-2.4161,4.8783,0;-6.2819,9.467,0;-3.0604,5.6431,0;-5.6376,8.7022,0;-3.7047,6.4079,0;-4.9933,7.9374,0;-4.349,7.1727,0;-8.5189,13.4665,0;-9.8435,12.3505,0;.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;-7.8323,12.0835,0;-8.5971,11.4392,0;-1.5099,3.0266,0;-.7451,3.6709,0;-7.1881,11.3187,0;-7.9528,10.6744,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-6.5438,10.5539,0;-7.3085,9.9096,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-5.8995,9.7891,0;-6.6642,9.1448,0;-3.4428,5.321,0;-2.678,5.9652,0;-5.2552,9.0244,0;-6.02,8.3801,0;-4.0871,6.0857,0;-3.3223,6.73,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-10.1656,12.7329,0;
Duplicates	ChEBI187707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187707.sdf