CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9194_s0 (4156)

Formula C₂₀H₄₀O₄

MW 344.53

InChIKey JVKUCNQGESRUCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 4.7542

PSA 66.76

MR 101.863

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.62579

PM7_Total_Energy_ev -4180.00329

PM7_Electronic_Energy_ev -30960.29667

PM7_Dipole_Debye 4.4598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 465.53

PM7_COSMO_Volue_cubic_ang 490.84

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 11.415

PM7_Global_Hardness_ev 5.7075

PM7_Global_Softness_ev 0.17520805957074026

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.426875

PM7_Electrophilicity_ev 1.9134123740692073

OPENEYE_Name 2-hydroxyethyl (12~{S})-12-hydroxyoctadecanoate

SMILES C(=O)(CCCCCCCCCCC(CCCCCC)O)OCCO

Canonical_SMILES CCCCCC[C@@H](CCCCCCCCCCC(=O)OCCO)O

InChI 1/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3

InChI_3D 1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,19,20,1,22,23,21,24/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s8;s13;s14;s15;;s18;s16s17;d1;s18;s20;s1s19;s2;s2;s2;s3;s3;s4;s4;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;s19;s20;s22;s23;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;.5,2.5981,0;0,1.7321,0;-5.5,-9.5263,0;1,0,0;1,3.4641,0;-6.366,-9.0263,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-5.067,-9.7763,0;.75,3.8971,0;-6.799,-9.2763,0;

Duplicates ChEBI9194_s0;ChEBI177412_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.sdf

Formula	C₂₀H₄₀O₄
MW	344.53
InChIKey	JVKUCNQGESRUCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	4.7542
PSA	66.76
MR	101.863
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.62579
PM7_Total_Energy_ev	-4180.00329
PM7_Electronic_Energy_ev	-30960.29667
PM7_Dipole_Debye	4.4598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	465.53
PM7_COSMO_Volue_cubic_ang	490.84
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	11.415
PM7_Global_Hardness_ev	5.7075
PM7_Global_Softness_ev	0.17520805957074026
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.426875
PM7_Electrophilicity_ev	1.9134123740692073
OPENEYE_Name	2-hydroxyethyl (12~{S})-12-hydroxyoctadecanoate
SMILES	C(=O)(CCCCCCCCCCC(CCCCCC)O)OCCO
Canonical_SMILES	CCCCCC[C@@H](CCCCCCCCCCC(=O)OCCO)O
InChI	1/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3
InChI_3D	1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,19,20,1,22,23,21,24/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s8;s13;s14;s15;;s18;s16s17;d1;s18;s20;s1s19;s2;s2;s2;s3;s3;s4;s4;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;s19;s20;s22;s23;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;.5,2.5981,0;0,1.7321,0;-5.5,-9.5263,0;1,0,0;1,3.4641,0;-6.366,-9.0263,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-5.067,-9.7763,0;.75,3.8971,0;-6.799,-9.2763,0;
Duplicates	ChEBI9194_s0;ChEBI177412_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9194_s0.sdf