CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179710 (95655)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey BVVWZECHBKYTML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8

logP 6.5228

PSA 26.3

MR 99.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.76674

PM7_Total_Energy_ev -3589.74441

PM7_Electronic_Energy_ev -26916.94193

PM7_Dipole_Debye 2.11162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 438.52

PM7_COSMO_Volue_cubic_ang 468.24

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 11.619

PM7_Global_Hardness_ev 5.8095

PM7_Global_Softness_ev 0.17213185299939754

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.452375

PM7_Electrophilicity_ev 1.9145685730269386

OPENEYE_Name 14-methylpentadecyl 2-methylpropanoate

SMILES C(=O)(C(C)C)OCCCCCCCCCCCCCC(C)C

Canonical_SMILES CC(CCCCCCCCCCCCCOC(=O)C(C)C)C

InChI 1/C20H40O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18-19H,5-17H2,1-4H3

InChI_3D 1S/C20H40O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18-19H,5-17H2,1-4H3

AuxInfo 1/0/N:4,5,2,3,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,1,21,22/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s3;s4s5s17;d1;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s20;/rC:;.366,-1.366,0;-1.366,-.366,0;7.366,12.4904,0;7,13.8564,0;3,6.9282,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;2,5.1962,0;4.5,9.5263,0;1.5,4.3301,0;5,10.3923,0;1,3.4641,0;5.5,11.2583,0;.5,2.5981,0;6,12.1244,0;0,1.7321,0;-.5,-.866,0;6.5,12.9904,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;7.116,12.0574,0;7.616,12.9234,0;7.799,12.2404,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;2.067,6.3122,0;2.933,5.8122,0;3.567,8.9103,0;4.433,8.4103,0;1.567,5.4462,0;2.433,4.9462,0;4.933,9.2763,0;4.067,9.7763,0;1.933,4.0801,0;1.067,4.5801,0;5.433,10.1423,0;4.567,10.6423,0;1.433,3.2141,0;.567,3.7141,0;5.933,11.0083,0;5.067,11.5083,0;.933,2.3481,0;.067,2.8481,0;6.433,11.8744,0;5.567,12.3744,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;6.067,13.2404,0;

Duplicates ChEBI179710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	BVVWZECHBKYTML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8
logP	6.5228
PSA	26.3
MR	99.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.76674
PM7_Total_Energy_ev	-3589.74441
PM7_Electronic_Energy_ev	-26916.94193
PM7_Dipole_Debye	2.11162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	438.52
PM7_COSMO_Volue_cubic_ang	468.24
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	11.619
PM7_Global_Hardness_ev	5.8095
PM7_Global_Softness_ev	0.17213185299939754
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.452375
PM7_Electrophilicity_ev	1.9145685730269386
OPENEYE_Name	14-methylpentadecyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OCCCCCCCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCCCCCCCOC(=O)C(C)C)C
InChI	1/C20H40O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18-19H,5-17H2,1-4H3
InChI_3D	1S/C20H40O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18-19H,5-17H2,1-4H3
AuxInfo	1/0/N:4,5,2,3,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,1,21,22/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s3;s4s5s17;d1;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s20;/rC:;.366,-1.366,0;-1.366,-.366,0;7.366,12.4904,0;7,13.8564,0;3,6.9282,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;2,5.1962,0;4.5,9.5263,0;1.5,4.3301,0;5,10.3923,0;1,3.4641,0;5.5,11.2583,0;.5,2.5981,0;6,12.1244,0;0,1.7321,0;-.5,-.866,0;6.5,12.9904,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;7.116,12.0574,0;7.616,12.9234,0;7.799,12.2404,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;2.067,6.3122,0;2.933,5.8122,0;3.567,8.9103,0;4.433,8.4103,0;1.567,5.4462,0;2.433,4.9462,0;4.933,9.2763,0;4.067,9.7763,0;1.933,4.0801,0;1.067,4.5801,0;5.433,10.1423,0;4.567,10.6423,0;1.433,3.2141,0;.567,3.7141,0;5.933,11.0083,0;5.067,11.5083,0;.933,2.3481,0;.067,2.8481,0;6.433,11.8744,0;5.567,12.3744,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;6.067,13.2404,0;
Duplicates	ChEBI179710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179710.sdf