CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179754_s0 (95697)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey PFFITEZSYJIHHR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 9

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 0

XLogP3 0

XLogP 4.14

logP 3.8478

PSA 37.3

MR 61.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.83473

PM7_Total_Energy_ev -2390.42724

PM7_Electronic_Energy_ev -14565.83768

PM7_Dipole_Debye 1.81616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 285.6

PM7_COSMO_Volue_cubic_ang 292.38

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 11.775

PM7_Global_Hardness_ev 5.8875

PM7_Global_Softness_ev 0.16985138004246284

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.471875

PM7_Electrophilicity_ev 2.146561040339703

OPENEYE_Name (2~{R})-2-methylundecanoic acid

SMILES C(=O)(C(C)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@H](C(=O)O)C

InChI 1/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s1s3s11;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;s14;/rC:;-8.2942,3.634,0;.366,-1.366,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-8.5442,3.201,0;-8.0442,4.067,0;-8.7272,3.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	PFFITEZSYJIHHR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	9
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	0
XLogP3	0
XLogP	4.14
logP	3.8478
PSA	37.3
MR	61.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.83473
PM7_Total_Energy_ev	-2390.42724
PM7_Electronic_Energy_ev	-14565.83768
PM7_Dipole_Debye	1.81616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	285.6
PM7_COSMO_Volue_cubic_ang	292.38
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	11.775
PM7_Global_Hardness_ev	5.8875
PM7_Global_Softness_ev	0.16985138004246284
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.471875
PM7_Electrophilicity_ev	2.146561040339703
OPENEYE_Name	(2~{R})-2-methylundecanoic acid
SMILES	C(=O)(C(C)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@H](C(=O)O)C
InChI	1/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s1s3s11;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;s14;/rC:;-8.2942,3.634,0;.366,-1.366,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-8.5442,3.201,0;-8.0442,4.067,0;-8.7272,3.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179754_s0.sdf