CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179713_s0 (95658)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey RPMDAXIWRPPCBN-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 14

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 7.35

logP 6.2346

PSA 26.3

MR 99.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.63311

PM7_Total_Energy_ev -3589.73038

PM7_Electronic_Energy_ev -31192.78107

PM7_Dipole_Debye 2.2105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.552

PM7_LUMO_Energy_ev 1.096

PM7_COSMO_Area_square_ang 394.27

PM7_COSMO_Volue_cubic_ang 477.31

PM7_Electron_Affinity_ev -1.096

PM7_Ionization_Energy_ev 10.552

PM7_Energy_Gap_ev 11.648

PM7_Global_Hardness_ev 5.824

PM7_Global_Softness_ev 0.1717032967032967

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.456

PM7_Electrophilicity_ev 1.9191263736263737

OPENEYE_Name [(3~{R})-3,7-dimethyloctyl] (3~{R})-3,7-dimethyloctanoate

SMILES C(=O)(CC(C)CCCC(C)C)OCCC(C)CCCC(C)C

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

InChI 1/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3

InChI_3D 1S/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19-/m1/s1

AuxInfo 1/0/N:4,5,2,3,7,6,10,9,12,11,14,13,15,16,8,18,17,20,19,1,21,22/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;s9;s10;s9;s10;;s15;s2s3s11;s4s5s12;s6s8s13;s7s14s15;d1;s1s16;s2;s2;s2;s3;s3;s3;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;s18;s19;s20;/rC:;-3.866,-4.6962,0;-3.5,-6.0622,0;-7.5,1.866,0;-8.5,.866,0;-1.866,-1.2321,0;-3.5,1.866,0;-.5,-.866,0;-2,-3.4641,0;-5.5,.866,0;-2.5,-4.3301,0;-6.5,.866,0;-1.5,-2.5981,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3,-5.1962,0;-7.5,.866,0;-1,-1.7321,0;-3.5,.866,0;1,0,0;-.5,.866,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.299,-4.4462,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-3.067,-6.3122,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.5,.366,0;-5.5,1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.5,1.366,0;-6.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.567,-5.4462,0;-7.5,.366,0;-.567,-1.9821,0;-3.5,.366,0;

Duplicates ChEBI179713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	RPMDAXIWRPPCBN-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	14
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	7.35
logP	6.2346
PSA	26.3
MR	99.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.63311
PM7_Total_Energy_ev	-3589.73038
PM7_Electronic_Energy_ev	-31192.78107
PM7_Dipole_Debye	2.2105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.552
PM7_LUMO_Energy_ev	1.096
PM7_COSMO_Area_square_ang	394.27
PM7_COSMO_Volue_cubic_ang	477.31
PM7_Electron_Affinity_ev	-1.096
PM7_Ionization_Energy_ev	10.552
PM7_Energy_Gap_ev	11.648
PM7_Global_Hardness_ev	5.824
PM7_Global_Softness_ev	0.1717032967032967
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.456
PM7_Electrophilicity_ev	1.9191263736263737
OPENEYE_Name	[(3~{R})-3,7-dimethyloctyl] (3~{R})-3,7-dimethyloctanoate
SMILES	C(=O)(CC(C)CCCC(C)C)OCCC(C)CCCC(C)C
Canonical_SMILES	C[C@@H](CCOC(=O)C[C@@H](CCCC(C)C)C)CCCC(C)C
InChI	1/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3
InChI_3D	1S/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19-/m1/s1
AuxInfo	1/0/N:4,5,2,3,7,6,10,9,12,11,14,13,15,16,8,18,17,20,19,1,21,22/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;s9;s10;s9;s10;;s15;s2s3s11;s4s5s12;s6s8s13;s7s14s15;d1;s1s16;s2;s2;s2;s3;s3;s3;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;s18;s19;s20;/rC:;-3.866,-4.6962,0;-3.5,-6.0622,0;-7.5,1.866,0;-8.5,.866,0;-1.866,-1.2321,0;-3.5,1.866,0;-.5,-.866,0;-2,-3.4641,0;-5.5,.866,0;-2.5,-4.3301,0;-6.5,.866,0;-1.5,-2.5981,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3,-5.1962,0;-7.5,.866,0;-1,-1.7321,0;-3.5,.866,0;1,0,0;-.5,.866,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.299,-4.4462,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-3.067,-6.3122,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.5,.366,0;-5.5,1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.5,1.366,0;-6.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.567,-5.4462,0;-7.5,.366,0;-.567,-1.9821,0;-3.5,.366,0;
Duplicates	ChEBI179713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179713_s0.sdf