CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179630_s0 (95590)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey DSIUZBLIPJBAMZ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

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 7.42

logP 6.5785

PSA 37.3

MR 95.2188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.16196

PM7_Total_Energy_ev -3440.12177

PM7_Electronic_Energy_ev -24728.15816

PM7_Dipole_Debye 1.88083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 424.46

PM7_COSMO_Volue_cubic_ang 445.98

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 11.636

PM7_Global_Hardness_ev 5.818

PM7_Global_Softness_ev 0.17188037126160194

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.4545

PM7_Electrophilicity_ev 2.1596913887933997

OPENEYE_Name (8~{R})-8-methyloctadecanoic acid

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

Canonical_SMILES CCCCCCCCCC[C@H](CCCCCCC(=O)O)C

InChI 1/C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,11,12,13,14,10,8,16,15,6,18,17,4,19,1,20,21/E:(20,21)/F:2,3,5,7,9,11,12,13,14,10,8,16,15,6,18,17,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s11;s12;s13;s10;s14;s15;s16;s3s17s18;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;s16;s17;s17;s18;s18;s19;s21;/rC:;-12.1603,-1.0622,0;-2.634,-6.5622,0;-.5,-.866,0;-11.2942,-1.5622,0;-1,-1.7321,0;-10.4282,-2.0622,0;-1.5,-2.5981,0;-9.5622,-2.5622,0;-2,-3.4641,0;-8.6962,-3.0622,0;-7.8301,-3.5622,0;-6.9641,-4.0622,0;-6.0981,-4.5622,0;-2.5,-4.3301,0;-5.2321,-5.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-12.4103,-1.4952,0;-11.9103,-.6292,0;-12.5933,-.8122,0;-2.384,-6.1292,0;-2.884,-6.9952,0;-2.201,-6.8122,0;-.067,-1.116,0;-.933,-.616,0;-11.0442,-1.1292,0;-11.5442,-1.9952,0;-.567,-1.9821,0;-1.433,-1.4821,0;-10.1782,-1.6292,0;-10.6782,-2.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-3.75,-6.4952,0;-.25,1.299,0;

Duplicates ChEBI179630_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	DSIUZBLIPJBAMZ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
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	7.42
logP	6.5785
PSA	37.3
MR	95.2188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.16196
PM7_Total_Energy_ev	-3440.12177
PM7_Electronic_Energy_ev	-24728.15816
PM7_Dipole_Debye	1.88083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	424.46
PM7_COSMO_Volue_cubic_ang	445.98
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	11.636
PM7_Global_Hardness_ev	5.818
PM7_Global_Softness_ev	0.17188037126160194
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.4545
PM7_Electrophilicity_ev	2.1596913887933997
OPENEYE_Name	(8~{R})-8-methyloctadecanoic acid
SMILES	C(=O)(CCCCCCC(C)CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC[C@H](CCCCCCC(=O)O)C
InChI	1/C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,11,12,13,14,10,8,16,15,6,18,17,4,19,1,20,21/E:(20,21)/F:2,3,5,7,9,11,12,13,14,10,8,16,15,6,18,17,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s11;s12;s13;s10;s14;s15;s16;s3s17s18;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;s16;s17;s17;s18;s18;s19;s21;/rC:;-12.1603,-1.0622,0;-2.634,-6.5622,0;-.5,-.866,0;-11.2942,-1.5622,0;-1,-1.7321,0;-10.4282,-2.0622,0;-1.5,-2.5981,0;-9.5622,-2.5622,0;-2,-3.4641,0;-8.6962,-3.0622,0;-7.8301,-3.5622,0;-6.9641,-4.0622,0;-6.0981,-4.5622,0;-2.5,-4.3301,0;-5.2321,-5.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-12.4103,-1.4952,0;-11.9103,-.6292,0;-12.5933,-.8122,0;-2.384,-6.1292,0;-2.884,-6.9952,0;-2.201,-6.8122,0;-.067,-1.116,0;-.933,-.616,0;-11.0442,-1.1292,0;-11.5442,-1.9952,0;-.567,-1.9821,0;-1.433,-1.4821,0;-10.1782,-1.6292,0;-10.6782,-2.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-3.75,-6.4952,0;-.25,1.299,0;
Duplicates	ChEBI179630_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179630_s0.sdf