CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179625_s0 (95585)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey NGRRTYDNNOBDQT-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 -182.86652

PM7_Total_Energy_ev -3440.08865

PM7_Electronic_Energy_ev -25559.53262

PM7_Dipole_Debye 1.8326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 421.25

PM7_COSMO_Volue_cubic_ang 444.9

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 11.695

PM7_Global_Hardness_ev 5.8475

PM7_Global_Softness_ev 0.17101325352714836

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.461875

PM7_Electrophilicity_ev 2.159525459598119

OPENEYE_Name (7~{R})-7-methyloctadecanoic acid

SMILES C(=O)(CCCCCC(C)CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCC[C@H](CCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,7,9,10,11,12,13,14,8,16,15,6,18,17,4,19,1,20,21/E:(20,21)/F:2,3,5,7,9,10,11,12,13,14,8,16,15,6,18,17,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13;s8;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:;13.3564,-8.866,0;4.3301,-2.5,0;-.5,-.866,0;12.4904,-8.366,0;.366,-1.366,0;11.6244,-7.866,0;1.2321,-1.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;2.0981,-2.366,0;5.5622,-4.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;13.1064,-9.299,0;13.6064,-8.433,0;13.7894,-9.116,0;4.7631,-2.75,0;3.8971,-2.25,0;4.5801,-2.067,0;-.933,-.616,0;-.75,-1.299,0;12.7404,-7.933,0;12.2404,-8.799,0;.116,-1.799,0;.616,-.933,0;11.8744,-7.433,0;11.3744,-8.299,0;.9821,-2.299,0;1.4821,-1.433,0;11.0083,-6.933,0;10.5083,-7.799,0;10.1423,-6.433,0;9.6423,-7.299,0;9.2763,-5.933,0;8.7763,-6.799,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;1.8481,-2.799,0;2.3481,-1.933,0;5.8122,-3.933,0;5.3122,-4.799,0;2.7141,-3.299,0;3.2141,-2.433,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;-.25,1.299,0;

Duplicates ChEBI179625_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	NGRRTYDNNOBDQT-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	-182.86652
PM7_Total_Energy_ev	-3440.08865
PM7_Electronic_Energy_ev	-25559.53262
PM7_Dipole_Debye	1.8326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	421.25
PM7_COSMO_Volue_cubic_ang	444.9
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	11.695
PM7_Global_Hardness_ev	5.8475
PM7_Global_Softness_ev	0.17101325352714836
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.461875
PM7_Electrophilicity_ev	2.159525459598119
OPENEYE_Name	(7~{R})-7-methyloctadecanoic acid
SMILES	C(=O)(CCCCCC(C)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCC[C@H](CCCCCC(=O)O)C
InChI	1/C19H38O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,10,11,12,13,14,8,16,15,6,18,17,4,19,1,20,21/E:(20,21)/F:2,3,5,7,9,10,11,12,13,14,8,16,15,6,18,17,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13;s8;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:;13.3564,-8.866,0;4.3301,-2.5,0;-.5,-.866,0;12.4904,-8.366,0;.366,-1.366,0;11.6244,-7.866,0;1.2321,-1.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;2.0981,-2.366,0;5.5622,-4.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;13.1064,-9.299,0;13.6064,-8.433,0;13.7894,-9.116,0;4.7631,-2.75,0;3.8971,-2.25,0;4.5801,-2.067,0;-.933,-.616,0;-.75,-1.299,0;12.7404,-7.933,0;12.2404,-8.799,0;.116,-1.799,0;.616,-.933,0;11.8744,-7.433,0;11.3744,-8.299,0;.9821,-2.299,0;1.4821,-1.433,0;11.0083,-6.933,0;10.5083,-7.799,0;10.1423,-6.433,0;9.6423,-7.299,0;9.2763,-5.933,0;8.7763,-6.799,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;1.8481,-2.799,0;2.3481,-1.933,0;5.8122,-3.933,0;5.3122,-4.799,0;2.7141,-3.299,0;3.2141,-2.433,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;-.25,1.299,0;
Duplicates	ChEBI179625_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179625_s0.sdf