CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179631_s0 (95591)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey CAQXMMYLDYPGTB-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 13

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 -183.07453

PM7_Total_Energy_ev -3440.11632

PM7_Electronic_Energy_ev -24655.22141

PM7_Dipole_Debye 1.92649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 424.13

PM7_COSMO_Volue_cubic_ang 446.81

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 11.664

PM7_Global_Hardness_ev 5.832

PM7_Global_Softness_ev 0.17146776406035666

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.458

PM7_Electrophilicity_ev 2.168281978737997

OPENEYE_Name (15~{R})-15-methyloctadecanoic acid

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

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

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

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

AuxInfo 1/1/N:2,3,5,11,12,10,13,9,14,8,15,7,16,6,17,18,4,19,1,20,21/E:(20,21)/F:2,3,5,11,12,10,13,9,14,8,15,7,16,6,17,18,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s5;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:;-13.6244,4.4019,0;-11.5263,2.0359,0;-.5,-.866,0;-12.7583,3.9019,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-5.8301,-.0981,0;-6.6962,.4019,0;-7.5622,.9019,0;-8.4282,1.4019,0;-9.2942,1.9019,0;-11.8923,3.4019,0;-10.1603,2.4019,0;-11.0263,2.9019,0;1,0,0;-.5,.866,0;-13.8744,3.9689,0;-13.3744,4.8349,0;-14.0574,4.6519,0;-11.0933,1.7859,0;-11.9593,2.2859,0;-11.7763,1.6029,0;-.067,-1.116,0;-.933,-.616,0;-12.5083,4.3349,0;-13.0083,3.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.5801,.3349,0;-6.0801,-.5311,0;-6.4462,.8349,0;-6.9462,-.0311,0;-7.8122,.4689,0;-7.3122,1.3349,0;-8.6782,.9689,0;-8.1782,1.8349,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-11.6423,3.8349,0;-12.1423,2.9689,0;-10.4103,1.9689,0;-9.9103,2.8349,0;-10.7763,3.3349,0;-.25,1.299,0;

Duplicates ChEBI179631_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	CAQXMMYLDYPGTB-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	13
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	-183.07453
PM7_Total_Energy_ev	-3440.11632
PM7_Electronic_Energy_ev	-24655.22141
PM7_Dipole_Debye	1.92649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	424.13
PM7_COSMO_Volue_cubic_ang	446.81
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	11.664
PM7_Global_Hardness_ev	5.832
PM7_Global_Softness_ev	0.17146776406035666
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.458
PM7_Electrophilicity_ev	2.168281978737997
OPENEYE_Name	(15~{R})-15-methyloctadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCC(C)CCC)O
Canonical_SMILES	CCC[C@H](CCCCCCCCCCCCCC(=O)O)C
InChI	1/C19H38O2/c1-3-15-18(2)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-3-15-18(2)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,11,12,10,13,9,14,8,15,7,16,6,17,18,4,19,1,20,21/E:(20,21)/F:2,3,5,11,12,10,13,9,14,8,15,7,16,6,17,18,4,19,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s5;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:;-13.6244,4.4019,0;-11.5263,2.0359,0;-.5,-.866,0;-12.7583,3.9019,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-5.8301,-.0981,0;-6.6962,.4019,0;-7.5622,.9019,0;-8.4282,1.4019,0;-9.2942,1.9019,0;-11.8923,3.4019,0;-10.1603,2.4019,0;-11.0263,2.9019,0;1,0,0;-.5,.866,0;-13.8744,3.9689,0;-13.3744,4.8349,0;-14.0574,4.6519,0;-11.0933,1.7859,0;-11.9593,2.2859,0;-11.7763,1.6029,0;-.067,-1.116,0;-.933,-.616,0;-12.5083,4.3349,0;-13.0083,3.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.5801,.3349,0;-6.0801,-.5311,0;-6.4462,.8349,0;-6.9462,-.0311,0;-7.8122,.4689,0;-7.3122,1.3349,0;-8.6782,.9689,0;-8.1782,1.8349,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-11.6423,3.8349,0;-12.1423,2.9689,0;-10.4103,1.9689,0;-9.9103,2.8349,0;-10.7763,3.3349,0;-.25,1.299,0;
Duplicates	ChEBI179631_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179631_s0.sdf