CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31831_s0 (9822)

Formula C₂₁H₃₈O₄

MW 354.53

InChIKey CMOYPQWMTBSLJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 5.7385

PSA 52.6

MR 105.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.55946

PM7_Total_Energy_ev -4275.44307

PM7_Electronic_Energy_ev -37113.92256

PM7_Dipole_Debye 1.58772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev 1.035

PM7_COSMO_Area_square_ang 412.2

PM7_COSMO_Volue_cubic_ang 519.66

PM7_Electron_Affinity_ev -1.035

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 10.686

PM7_Global_Hardness_ev 5.343

PM7_Global_Softness_ev 0.18716077110237694

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.33575

PM7_Electrophilicity_ev 1.7367456485120718

OPENEYE_Name methyl (~{Z},12~{R})-12-acetoxyoctadec-9-enoate

SMILES C(=CCC(CCCCCC)OC(=O)C)CCCCCCCC(=O)OC

Canonical_SMILES CCCCCC[C@@H](OC(=O)C)C/C=CCCCCCCCC(=O)OC

InChI 1/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3

InChI_3D 1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1

AuxInfo 1/0/N:6,5,7,11,14,17,12,15,8,18,1,16,19,2,13,20,9,10,3,21,4,22,23,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;;s1;s2;s4;s6;s8;s10;s11;s12;s13;s14;s15s16;s17;s19;s9s20;d3;d4;s4s7;s3s21;s1;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;-1.634,-2.366,0;-4,6.9282,0;-1.634,-3.366,0;-8.5,-.866,0;-4,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-.7679,-1.866,0;-5,6.9282,0;-3.5,7.7942,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-1.134,-3.366,0;-2.134,-3.366,0;-1.634,-3.866,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-1.366,0;-7.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-1.366,0;-6.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;

Duplicates ChEBI31831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.sdf

Formula	C₂₁H₃₈O₄
MW	354.53
InChIKey	CMOYPQWMTBSLJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	5.7385
PSA	52.6
MR	105.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.55946
PM7_Total_Energy_ev	-4275.44307
PM7_Electronic_Energy_ev	-37113.92256
PM7_Dipole_Debye	1.58772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	1.035
PM7_COSMO_Area_square_ang	412.2
PM7_COSMO_Volue_cubic_ang	519.66
PM7_Electron_Affinity_ev	-1.035
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	10.686
PM7_Global_Hardness_ev	5.343
PM7_Global_Softness_ev	0.18716077110237694
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.33575
PM7_Electrophilicity_ev	1.7367456485120718
OPENEYE_Name	methyl (~{Z},12~{R})-12-acetoxyoctadec-9-enoate
SMILES	C(=CCC(CCCCCC)OC(=O)C)CCCCCCCC(=O)OC
Canonical_SMILES	CCCCCC[C@@H](OC(=O)C)C/C=CCCCCCCCC(=O)OC
InChI	1/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3
InChI_3D	1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1
AuxInfo	1/0/N:6,5,7,11,14,17,12,15,8,18,1,16,19,2,13,20,9,10,3,21,4,22,23,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;;s1;s2;s4;s6;s8;s10;s11;s12;s13;s14;s15s16;s17;s19;s9s20;d3;d4;s4s7;s3s21;s1;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;-1.634,-2.366,0;-4,6.9282,0;-1.634,-3.366,0;-8.5,-.866,0;-4,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-.7679,-1.866,0;-5,6.9282,0;-3.5,7.7942,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-1.134,-3.366,0;-2.134,-3.366,0;-1.634,-3.866,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-1.366,0;-7.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-1.366,0;-6.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;
Duplicates	ChEBI31831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31831_s0.sdf