CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188410_s0 (102740)

Formula C₂₅H₄₆O₂

MW 378.64

InChIKey MYHOCVGEJIZGQA-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 19

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 7.78

logP 8.1829

PSA 37.3

MR 123.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.84028

PM7_Total_Energy_ev -4284.29761

PM7_Electronic_Energy_ev -41116.17541

PM7_Dipole_Debye 1.96809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 456.14

PM7_COSMO_Volue_cubic_ang 588.31

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 10.443

PM7_Global_Hardness_ev 5.2215

PM7_Global_Softness_ev 0.19151584793641674

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.305375

PM7_Electrophilicity_ev 1.8450359331609691

OPENEYE_Name (5~{Z},9~{Z},13~{R},17~{R})-13,17,21-trimethyldocosa-5,9-dienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCC(C)CCCC(C)CCCC(C)C

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

InChI 1/C25H46O2/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/h7-10,22-24H,5-6,11-21H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H46O2/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/h7-10,22-24H,5-6,11-21H2,1-4H3,(H,26,27)/b9-7-,10-8-/t23-,24+/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,1,2,3,4,12,13,15,17,18,19,16,21,20,22,14,23,24,25,5,26,27/E:(1,2)(26,27)/F:6,7,8,9,10,11,1,2,3,4,12,13,15,17,18,19,16,21,20,22,14,23,24,25,5,27,26/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2s10;s3;s4;s5;s12s14;s13;;;s17;s18;s17;s18;s6s7s19;s8s16s20;s9s21s22;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-4.2679,13.1244,0;-2.9019,12.7583,0;-1.634,6.5622,0;-5.366,9.0263,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-5.5,11.2583,0;-3.5,7.7942,0;-4.634,11.7583,0;-3,6.9282,0;-5,10.3923,0;-4,8.6603,0;-3.7679,12.2583,0;-2.5,6.0622,0;-4.5,9.5263,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-4.701,12.8744,0;-3.8349,13.3744,0;-4.5179,13.5574,0;-3.1519,13.1913,0;-2.6519,12.3253,0;-2.4689,13.0083,0;-1.884,6.9952,0;-1.384,6.1292,0;-1.201,6.8122,0;-5.116,8.5933,0;-5.616,9.4593,0;-5.799,8.7763,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.933,11.0083,0;-5.75,11.6913,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.884,12.1913,0;-4.384,11.3253,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.5179,11.8253,0;-2.933,5.8122,0;-4.067,9.7763,0;2.75,-4.7631,0;

Duplicates ChEBI188410_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.sdf

Formula	C₂₅H₄₆O₂
MW	378.64
InChIKey	MYHOCVGEJIZGQA-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	19
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	7.78
logP	8.1829
PSA	37.3
MR	123.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.84028
PM7_Total_Energy_ev	-4284.29761
PM7_Electronic_Energy_ev	-41116.17541
PM7_Dipole_Debye	1.96809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	456.14
PM7_COSMO_Volue_cubic_ang	588.31
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	10.443
PM7_Global_Hardness_ev	5.2215
PM7_Global_Softness_ev	0.19151584793641674
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.305375
PM7_Electrophilicity_ev	1.8450359331609691
OPENEYE_Name	(5~{Z},9~{Z},13~{R},17~{R})-13,17,21-trimethyldocosa-5,9-dienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CC/C=CCC/C=CCCCC(=O)O
InChI	1/C25H46O2/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/h7-10,22-24H,5-6,11-21H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H46O2/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/h7-10,22-24H,5-6,11-21H2,1-4H3,(H,26,27)/b9-7-,10-8-/t23-,24+/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,1,2,3,4,12,13,15,17,18,19,16,21,20,22,14,23,24,25,5,26,27/E:(1,2)(26,27)/F:6,7,8,9,10,11,1,2,3,4,12,13,15,17,18,19,16,21,20,22,14,23,24,25,5,27,26/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2s10;s3;s4;s5;s12s14;s13;;;s17;s18;s17;s18;s6s7s19;s8s16s20;s9s21s22;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-4.2679,13.1244,0;-2.9019,12.7583,0;-1.634,6.5622,0;-5.366,9.0263,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-5.5,11.2583,0;-3.5,7.7942,0;-4.634,11.7583,0;-3,6.9282,0;-5,10.3923,0;-4,8.6603,0;-3.7679,12.2583,0;-2.5,6.0622,0;-4.5,9.5263,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-4.701,12.8744,0;-3.8349,13.3744,0;-4.5179,13.5574,0;-3.1519,13.1913,0;-2.6519,12.3253,0;-2.4689,13.0083,0;-1.884,6.9952,0;-1.384,6.1292,0;-1.201,6.8122,0;-5.116,8.5933,0;-5.616,9.4593,0;-5.799,8.7763,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.933,11.0083,0;-5.75,11.6913,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.884,12.1913,0;-4.384,11.3253,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.5179,11.8253,0;-2.933,5.8122,0;-4.067,9.7763,0;2.75,-4.7631,0;
Duplicates	ChEBI188410_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188410_s0.sdf