CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100998 (1054)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey ONWLNVBODYFXCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 6.5531

PSA 35.53

MR 106.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.59716

PM7_Total_Energy_ev -4075.31511

PM7_Electronic_Energy_ev -30604.96508

PM7_Dipole_Debye 1.90947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 459.53

PM7_COSMO_Volue_cubic_ang 486.91

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.5812198193649727

OPENEYE_Name methyl 2-tetradecoxybenzoate

SMILES c1ccc(c(c1)C(=O)OC)OCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCOc1ccccc1C(=O)OC

InChI 1/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-21-18-15-14-17-20(21)22(23)24-2/h14-15,17-18H,3-13,16,19H2,1-2H3

InChI_3D 1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-21-18-15-14-17-20(21)22(23)24-2/h14-15,17-18H,3-13,16,19H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,3,4,22,5,6,7,23,25,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d7;s6s22;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;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;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-12.1244,10.0104,0;2.6054,3.4976,0;-11.2583,9.5104,0;-10.3923,9.0104,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-12.5574,10.2604,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL100998

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	ONWLNVBODYFXCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	6.5531
PSA	35.53
MR	106.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.59716
PM7_Total_Energy_ev	-4075.31511
PM7_Electronic_Energy_ev	-30604.96508
PM7_Dipole_Debye	1.90947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	459.53
PM7_COSMO_Volue_cubic_ang	486.91
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.5812198193649727
OPENEYE_Name	methyl 2-tetradecoxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOc1ccccc1C(=O)OC
InChI	1/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-21-18-15-14-17-20(21)22(23)24-2/h14-15,17-18H,3-13,16,19H2,1-2H3
InChI_3D	1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-21-18-15-14-17-20(21)22(23)24-2/h14-15,17-18H,3-13,16,19H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,3,4,22,5,6,7,23,25,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d7;s6s22;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;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;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-12.1244,10.0104,0;2.6054,3.4976,0;-11.2583,9.5104,0;-10.3923,9.0104,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-12.5574,10.2604,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL100998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100998.sdf