CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179741 (95684)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey QMTHILFALDMACK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 7

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 6.11

logP 5.4082

PSA 37.3

MR 80.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.91869

PM7_Total_Energy_ev -2990.25526

PM7_Electronic_Energy_ev -20985.4154

PM7_Dipole_Debye 1.85268

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev 0.896

PM7_COSMO_Area_square_ang 362.34

PM7_COSMO_Volue_cubic_ang 379.73

PM7_Electron_Affinity_ev -0.896

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 11.772

PM7_Global_Hardness_ev 5.886

PM7_Global_Softness_ev 0.16989466530750935

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.4715

PM7_Electrophilicity_ev 2.115197077811757

OPENEYE_Name 2-heptylnonanoic acid

SMILES C(=O)(C(CCCCCCC)CCCCCCC)O

Canonical_SMILES CCCCCCCC(C(=O)O)CCCCCCC

InChI 1/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14s15;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;s15;s16;s18;/rC:;5.5622,-4.366,0;-6.5622,2.634,0;4.6962,-3.866,0;-5.6962,2.134,0;3.8301,-3.366,0;-4.8301,1.634,0;2.9641,-2.866,0;-3.9641,1.134,0;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;5.8122,-3.933,0;5.3122,-4.799,0;5.9952,-4.616,0;-6.8122,2.201,0;-6.3122,3.067,0;-6.9952,2.884,0;4.4462,-4.299,0;4.9462,-3.433,0;-5.4462,2.567,0;-5.9462,1.701,0;3.5801,-3.799,0;4.0801,-2.933,0;-4.5801,2.067,0;-5.0801,1.201,0;2.7141,-3.299,0;3.2141,-2.433,0;-3.7141,1.567,0;-4.2141,.701,0;1.8481,-2.799,0;2.3481,-1.933,0;-2.8481,1.067,0;-3.3481,.201,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179741

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	QMTHILFALDMACK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	7
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	6.11
logP	5.4082
PSA	37.3
MR	80.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.91869
PM7_Total_Energy_ev	-2990.25526
PM7_Electronic_Energy_ev	-20985.4154
PM7_Dipole_Debye	1.85268
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	0.896
PM7_COSMO_Area_square_ang	362.34
PM7_COSMO_Volue_cubic_ang	379.73
PM7_Electron_Affinity_ev	-0.896
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	11.772
PM7_Global_Hardness_ev	5.886
PM7_Global_Softness_ev	0.16989466530750935
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.4715
PM7_Electrophilicity_ev	2.115197077811757
OPENEYE_Name	2-heptylnonanoic acid
SMILES	C(=O)(C(CCCCCCC)CCCCCCC)O
Canonical_SMILES	CCCCCCCC(C(=O)O)CCCCCCC
InChI	1/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14s15;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;s15;s16;s18;/rC:;5.5622,-4.366,0;-6.5622,2.634,0;4.6962,-3.866,0;-5.6962,2.134,0;3.8301,-3.366,0;-4.8301,1.634,0;2.9641,-2.866,0;-3.9641,1.134,0;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;5.8122,-3.933,0;5.3122,-4.799,0;5.9952,-4.616,0;-6.8122,2.201,0;-6.3122,3.067,0;-6.9952,2.884,0;4.4462,-4.299,0;4.9462,-3.433,0;-5.4462,2.567,0;-5.9462,1.701,0;3.5801,-3.799,0;4.0801,-2.933,0;-4.5801,2.067,0;-5.0801,1.201,0;2.7141,-3.299,0;3.2141,-2.433,0;-3.7141,1.567,0;-4.2141,.701,0;1.8481,-2.799,0;2.3481,-1.933,0;-2.8481,1.067,0;-3.3481,.201,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179741.sdf