CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39246 (12683)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey ISYWECDDZWTKFF-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 18

Unbranched_Chain 18

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 7.67

logP 6.7226

PSA 37.3

MR 95.2188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.60948

PM7_Total_Energy_ev -3440.16145

PM7_Electronic_Energy_ev -24117.59351

PM7_Dipole_Debye 1.88415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.886

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 430.46

PM7_COSMO_Volue_cubic_ang 445.66

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.886

PM7_Energy_Gap_ev 11.688

PM7_Global_Hardness_ev 5.844

PM7_Global_Softness_ev 0.17111567419575632

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.461

PM7_Electrophilicity_ev 2.1750311430527036

OPENEYE_Name nonadecanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,20,21/E:(20,21)/F:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,21,20/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s2;s2;s2;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;s19;s21;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;

Duplicates ChEBI39246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	ISYWECDDZWTKFF-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	18
Unbranched_Chain	18
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	7.67
logP	6.7226
PSA	37.3
MR	95.2188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.60948
PM7_Total_Energy_ev	-3440.16145
PM7_Electronic_Energy_ev	-24117.59351
PM7_Dipole_Debye	1.88415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.886
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	430.46
PM7_COSMO_Volue_cubic_ang	445.66
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.886
PM7_Energy_Gap_ev	11.688
PM7_Global_Hardness_ev	5.844
PM7_Global_Softness_ev	0.17111567419575632
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.461
PM7_Electrophilicity_ev	2.1750311430527036
OPENEYE_Name	nonadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,20,21/E:(20,21)/F:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,21,20/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s2;s2;s2;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;s19;s21;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;
Duplicates	ChEBI39246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39246.sdf