CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39251_s0 (12686)

Formula C₁₅H₃₀O₂

MW 242.4

InChIKey XKLJLHAPJBUBNL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 1

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 5.45

logP 5.0181

PSA 37.3

MR 75.9908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.9889

PM7_Total_Energy_ev -2840.27505

PM7_Electronic_Energy_ev -18591.64837

PM7_Dipole_Debye 1.86799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.96

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 344.16

PM7_COSMO_Volue_cubic_ang 359.06

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.96

PM7_Energy_Gap_ev 11.763

PM7_Global_Hardness_ev 5.8815

PM7_Global_Softness_ev 0.17002465357476834

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.470375

PM7_Electrophilicity_ev 2.1925667134234463

OPENEYE_Name (12~{S})-12-methyltetradecanoic acid

SMILES C(=O)(CCCCCCCCCCC(C)CC)O

Canonical_SMILES CC[C@@H](CCCCCCCCCCC(=O)O)C

InChI 1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

AuxInfo 1/1/N:2,3,5,10,9,11,8,12,7,13,6,14,4,15,1,16,17/E:(16,17)/F:2,3,5,10,9,11,8,12,7,13,6,14,4,15,1,17,16/rA:47cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s3s5s14;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-9.7942,1.0359,0;-7.5622,.9019,0;-.5,-.866,0;-8.9282,.5359,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;1,0,0;-.5,.866,0;-9.5442,1.4689,0;-10.0442,.6029,0;-10.2272,1.2859,0;-7.1292,.6519,0;-7.9952,1.1519,0;-7.3122,1.3349,0;-.067,-1.116,0;-.933,-.616,0;-9.1782,.1029,0;-8.6782,.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-8.3122,-.3971,0;-.25,1.299,0;

Duplicates ChEBI39251_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.sdf

Formula	C₁₅H₃₀O₂
MW	242.4
InChIKey	XKLJLHAPJBUBNL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	1
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	5.45
logP	5.0181
PSA	37.3
MR	75.9908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.9889
PM7_Total_Energy_ev	-2840.27505
PM7_Electronic_Energy_ev	-18591.64837
PM7_Dipole_Debye	1.86799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.96
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	344.16
PM7_COSMO_Volue_cubic_ang	359.06
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.96
PM7_Energy_Gap_ev	11.763
PM7_Global_Hardness_ev	5.8815
PM7_Global_Softness_ev	0.17002465357476834
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.470375
PM7_Electrophilicity_ev	2.1925667134234463
OPENEYE_Name	(12~{S})-12-methyltetradecanoic acid
SMILES	C(=O)(CCCCCCCCCCC(C)CC)O
Canonical_SMILES	CC[C@@H](CCCCCCCCCCC(=O)O)C
InChI	1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1
AuxInfo	1/1/N:2,3,5,10,9,11,8,12,7,13,6,14,4,15,1,16,17/E:(16,17)/F:2,3,5,10,9,11,8,12,7,13,6,14,4,15,1,17,16/rA:47cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s3s5s14;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-9.7942,1.0359,0;-7.5622,.9019,0;-.5,-.866,0;-8.9282,.5359,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;1,0,0;-.5,.866,0;-9.5442,1.4689,0;-10.0442,.6029,0;-10.2272,1.2859,0;-7.1292,.6519,0;-7.9952,1.1519,0;-7.3122,1.3349,0;-.067,-1.116,0;-.933,-.616,0;-9.1782,.1029,0;-8.6782,.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-8.3122,-.3971,0;-.25,1.299,0;
Duplicates	ChEBI39251_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39251_s0.sdf