CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179628_s0 (95588)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey JBAOSEFFCDRERL-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 11

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 -182.68609

PM7_Total_Energy_ev -3440.09426

PM7_Electronic_Energy_ev -24865.39475

PM7_Dipole_Debye 1.9169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 422.89

PM7_COSMO_Volue_cubic_ang 447.24

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 11.653

PM7_Global_Hardness_ev 5.8265

PM7_Global_Softness_ev 0.17162962327297693

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.456625

PM7_Electrophilicity_ev 2.164722067278812

OPENEYE_Name (13~{R})-13-methyloctadecanoic acid

SMILES C(=O)(CCCCCCCCCCCC(C)CCCCC)O

Canonical_SMILES CCCCC[C@H](CCCCCCCCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,7,11,12,10,13,9,14,8,15,16,6,17,18,4,19,1,20,21/E:(20,21)/F:2,3,5,7,11,12,10,13,9,14,8,15,16,6,17,18,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7;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:;-8.5,-14.7224,0;-6.866,-9.8923,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-7,-12.1244,0;-5,-8.6603,0;-6.5,-11.2583,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-6.616,-9.4593,0;-7.116,-10.3253,0;-7.299,-9.6423,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.567,-10.6423,0;-.25,1.299,0;

Duplicates ChEBI179628_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	JBAOSEFFCDRERL-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	11
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	-182.68609
PM7_Total_Energy_ev	-3440.09426
PM7_Electronic_Energy_ev	-24865.39475
PM7_Dipole_Debye	1.9169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	422.89
PM7_COSMO_Volue_cubic_ang	447.24
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	11.653
PM7_Global_Hardness_ev	5.8265
PM7_Global_Softness_ev	0.17162962327297693
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.456625
PM7_Electrophilicity_ev	2.164722067278812
OPENEYE_Name	(13~{R})-13-methyloctadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(C)CCCCC)O
Canonical_SMILES	CCCCC[C@H](CCCCCCCCCCCC(=O)O)C
InChI	1/C19H38O2/c1-3-4-12-15-18(2)16-13-10-8-6-5-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-3-4-12-15-18(2)16-13-10-8-6-5-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,7,11,12,10,13,9,14,8,15,16,6,17,18,4,19,1,20,21/E:(20,21)/F:2,3,5,7,11,12,10,13,9,14,8,15,16,6,17,18,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7;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:;-8.5,-14.7224,0;-6.866,-9.8923,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-7,-12.1244,0;-5,-8.6603,0;-6.5,-11.2583,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-6.616,-9.4593,0;-7.116,-10.3253,0;-7.299,-9.6423,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.567,-10.6423,0;-.25,1.299,0;
Duplicates	ChEBI179628_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179628_s0.sdf