CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180267_s0 (96152)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey BKDMRKWDXFGRBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

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 6.23

logP 6.1547

PSA 26.3

MR 99.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.50425

PM7_Total_Energy_ev -3562.15639

PM7_Electronic_Energy_ev -32421.78737

PM7_Dipole_Debye 2.45656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 350.42

PM7_COSMO_Volue_cubic_ang 476.39

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 10.394

PM7_Global_Hardness_ev 5.197

PM7_Global_Softness_ev 0.19241870309794112

PM7_Chemical_Potential_ev -4.046

PM7_Electronigativity_ev 4.046

PM7_Back_Donation_Energy_ev -1.29925

PM7_Electrophilicity_ev 1.5749582451414277

OPENEYE_Name [(3~{R})-3,7-dimethyloct-6-enyl] (3~{R})-3,7-dimethyloctanoate

SMILES C(=C(C)C)CCC(C)CCOC(=O)CC(C)CCCC(C)C

Canonical_SMILES C[C@H](CCC=C(C)C)CCOC(=O)C[C@@H](CCCC(C)C)C

InChI 1/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3

InChI_3D 1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3/t18-,19-/m1/s1

AuxInfo 1/0/N:4,5,6,7,9,8,10,13,1,14,12,15,16,17,11,2,18,20,19,3,21,22/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;;;;;s1;s3;s10;;s13;s13;;s16;s6s7s14;s8s11s15;s9s12s16;d3;s3s17;s1;s4;s4;s4;s5;s5;s5;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;s19;s20;/rC:;-.5,-.866,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-7.866,9.8923,0;-7.5,11.2583,0;-4.134,7.4282,0;-.634,3.0981,0;-.5,.866,0;-4.5,6.0622,0;-1,1.7321,0;-6,8.6603,0;-6.5,9.5263,0;-5.5,7.7942,0;-2,3.4641,0;-2.5,4.3301,0;-7,10.3923,0;-5,6.9282,0;-1.5,2.5981,0;-4.5,4.3301,0;-3,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-7.616,9.4593,0;-8.116,10.3253,0;-8.299,9.6423,0;-7.933,11.0083,0;-7.75,11.6913,0;-7.067,11.5083,0;-4.384,7.8612,0;-3.884,6.9952,0;-3.701,7.6782,0;-.884,3.5311,0;-.384,2.6651,0;-.201,3.3481,0;-.933,.616,0;-.067,1.116,0;-4.933,5.8122,0;-4.067,6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.567,10.6423,0;-5.433,6.6782,0;-1.933,2.3481,0;

Duplicates ChEBI180267_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	BKDMRKWDXFGRBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
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	6.23
logP	6.1547
PSA	26.3
MR	99.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.50425
PM7_Total_Energy_ev	-3562.15639
PM7_Electronic_Energy_ev	-32421.78737
PM7_Dipole_Debye	2.45656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	350.42
PM7_COSMO_Volue_cubic_ang	476.39
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	10.394
PM7_Global_Hardness_ev	5.197
PM7_Global_Softness_ev	0.19241870309794112
PM7_Chemical_Potential_ev	-4.046
PM7_Electronigativity_ev	4.046
PM7_Back_Donation_Energy_ev	-1.29925
PM7_Electrophilicity_ev	1.5749582451414277
OPENEYE_Name	[(3~{R})-3,7-dimethyloct-6-enyl] (3~{R})-3,7-dimethyloctanoate
SMILES	C(=C(C)C)CCC(C)CCOC(=O)CC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC=C(C)C)CCOC(=O)C[C@@H](CCCC(C)C)C
InChI	1/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3
InChI_3D	1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3/t18-,19-/m1/s1
AuxInfo	1/0/N:4,5,6,7,9,8,10,13,1,14,12,15,16,17,11,2,18,20,19,3,21,22/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;;;;;s1;s3;s10;;s13;s13;;s16;s6s7s14;s8s11s15;s9s12s16;d3;s3s17;s1;s4;s4;s4;s5;s5;s5;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;s19;s20;/rC:;-.5,-.866,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-7.866,9.8923,0;-7.5,11.2583,0;-4.134,7.4282,0;-.634,3.0981,0;-.5,.866,0;-4.5,6.0622,0;-1,1.7321,0;-6,8.6603,0;-6.5,9.5263,0;-5.5,7.7942,0;-2,3.4641,0;-2.5,4.3301,0;-7,10.3923,0;-5,6.9282,0;-1.5,2.5981,0;-4.5,4.3301,0;-3,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-7.616,9.4593,0;-8.116,10.3253,0;-8.299,9.6423,0;-7.933,11.0083,0;-7.75,11.6913,0;-7.067,11.5083,0;-4.384,7.8612,0;-3.884,6.9952,0;-3.701,7.6782,0;-.884,3.5311,0;-.384,2.6651,0;-.201,3.3481,0;-.933,.616,0;-.067,1.116,0;-4.933,5.8122,0;-4.067,6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.567,10.6423,0;-5.433,6.6782,0;-1.933,2.3481,0;
Duplicates	ChEBI180267_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180267_s0.sdf