CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179624_s0 (95584)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey RFKPYBOOPHCXSY-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 14

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 -183.25183

PM7_Total_Energy_ev -3440.12165

PM7_Electronic_Energy_ev -24883.32503

PM7_Dipole_Debye 1.83192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 424.12

PM7_COSMO_Volue_cubic_ang 443.11

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 11.699

PM7_Global_Hardness_ev 5.8495

PM7_Global_Softness_ev 0.1709547824600393

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.462375

PM7_Electrophilicity_ev 2.1536353748183608

OPENEYE_Name (4~{R})-4-methyloctadecanoic acid

SMILES C(=O)(CCC(C)CCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H](CCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,7,8,9,10,11,12,13,14,15,16,17,18,6,4,19,1,20,21/E:(20,21)/F:2,3,5,7,8,9,10,11,12,13,14,15,16,17,18,6,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s6s18;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;-.634,-3.0981,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-.25,1.299,0;

Duplicates ChEBI179624_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	RFKPYBOOPHCXSY-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	14
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	-183.25183
PM7_Total_Energy_ev	-3440.12165
PM7_Electronic_Energy_ev	-24883.32503
PM7_Dipole_Debye	1.83192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	424.12
PM7_COSMO_Volue_cubic_ang	443.11
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	11.699
PM7_Global_Hardness_ev	5.8495
PM7_Global_Softness_ev	0.1709547824600393
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.462375
PM7_Electrophilicity_ev	2.1536353748183608
OPENEYE_Name	(4~{R})-4-methyloctadecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](CCC(=O)O)C
InChI	1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,9,10,11,12,13,14,15,16,17,18,6,4,19,1,20,21/E:(20,21)/F:2,3,5,7,8,9,10,11,12,13,14,15,16,17,18,6,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s6s18;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;-.634,-3.0981,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-.25,1.299,0;
Duplicates	ChEBI179624_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179624_s0.sdf