CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188388_s0 (102718)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey GNJWUBJYELNMEO-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 2

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 8.85

logP 8.4069

PSA 37.3

MR 123.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.37206

PM7_Total_Energy_ev -4311.96459

PM7_Electronic_Energy_ev -42098.5415

PM7_Dipole_Debye 1.97822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 456.84

PM7_COSMO_Volue_cubic_ang 593.02

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 10.602

PM7_Global_Hardness_ev 5.301

PM7_Global_Softness_ev 0.18864365214110546

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.32525

PM7_Electrophilicity_ev 1.8527281644972646

OPENEYE_Name (~{Z},13~{S},17~{R})-13,17,21-trimethyldocos-5-enoic acid

SMILES C(=CCCCCCCC(C)CCCC(C)CCCC(C)C)CCCC(=O)O

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCCCCC/C=CCCCC(=O)O

InChI 1/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/b9-7-/t23-,24+/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,12,2,13,1,14,8,15,11,16,17,19,18,20,21,22,10,23,24,25,3,26,27/E:(1,2)(26,27)/F:4,5,6,7,9,12,2,13,1,14,8,15,11,16,17,19,18,20,21,22,10,23,24,25,3,27,26/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s8s10;s9;s12;s13;s14;;;s15;s16;s16;s17;s17;s4s5s19;s6s18s21;s7s20s22;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;/rC:;-.5,-.866,0;-2,3.4641,0;7.866,-13.3564,0;7.5,-14.7224,0;3.866,-6.4282,0;4.134,-10.8923,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;6,-12.1244,0;4,-8.6603,0;2.5,-6.0622,0;6.5,-12.9904,0;5.5,-11.2583,0;3.5,-7.7942,0;4.5,-9.5263,0;7,-13.8564,0;3,-6.9282,0;5,-10.3923,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;7.616,-12.9234,0;8.116,-13.7894,0;8.299,-13.1064,0;7.933,-14.4724,0;7.75,-15.1554,0;7.067,-14.9724,0;4.116,-6.8612,0;3.616,-5.9952,0;4.299,-6.1782,0;3.884,-10.4593,0;4.384,-11.3253,0;3.701,-11.1423,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.567,-12.3744,0;6.433,-11.8744,0;3.567,-8.9103,0;4.433,-8.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;6.933,-12.7404,0;6.067,-13.2404,0;5.067,-11.5083,0;5.933,-11.0083,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;6.567,-14.1064,0;2.567,-7.1782,0;5.433,-10.1423,0;-3.25,3.8971,0;

Duplicates ChEBI188388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	GNJWUBJYELNMEO-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	2
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	8.85
logP	8.4069
PSA	37.3
MR	123.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.37206
PM7_Total_Energy_ev	-4311.96459
PM7_Electronic_Energy_ev	-42098.5415
PM7_Dipole_Debye	1.97822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	456.84
PM7_COSMO_Volue_cubic_ang	593.02
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	10.602
PM7_Global_Hardness_ev	5.301
PM7_Global_Softness_ev	0.18864365214110546
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.32525
PM7_Electrophilicity_ev	1.8527281644972646
OPENEYE_Name	(~{Z},13~{S},17~{R})-13,17,21-trimethyldocos-5-enoic acid
SMILES	C(=CCCCCCCC(C)CCCC(C)CCCC(C)C)CCCC(=O)O
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCCCCC/C=CCCCC(=O)O
InChI	1/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/b9-7-/t23-,24+/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,12,2,13,1,14,8,15,11,16,17,19,18,20,21,22,10,23,24,25,3,26,27/E:(1,2)(26,27)/F:4,5,6,7,9,12,2,13,1,14,8,15,11,16,17,19,18,20,21,22,10,23,24,25,3,27,26/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s8s10;s9;s12;s13;s14;;;s15;s16;s16;s17;s17;s4s5s19;s6s18s21;s7s20s22;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;/rC:;-.5,-.866,0;-2,3.4641,0;7.866,-13.3564,0;7.5,-14.7224,0;3.866,-6.4282,0;4.134,-10.8923,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;6,-12.1244,0;4,-8.6603,0;2.5,-6.0622,0;6.5,-12.9904,0;5.5,-11.2583,0;3.5,-7.7942,0;4.5,-9.5263,0;7,-13.8564,0;3,-6.9282,0;5,-10.3923,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;7.616,-12.9234,0;8.116,-13.7894,0;8.299,-13.1064,0;7.933,-14.4724,0;7.75,-15.1554,0;7.067,-14.9724,0;4.116,-6.8612,0;3.616,-5.9952,0;4.299,-6.1782,0;3.884,-10.4593,0;4.384,-11.3253,0;3.701,-11.1423,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.567,-12.3744,0;6.433,-11.8744,0;3.567,-8.9103,0;4.433,-8.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;6.933,-12.7404,0;6.067,-13.2404,0;5.067,-11.5083,0;5.933,-11.0083,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;6.567,-14.1064,0;2.567,-7.1782,0;5.433,-10.1423,0;-3.25,3.8971,0;
Duplicates	ChEBI188388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188388_s0.sdf