CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15398 (12437)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey RBCYRZPENADQGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.4406

PSA 55.76

MR 89.278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.3958

PM7_Total_Energy_ev -3770.78641

PM7_Electronic_Energy_ev -30131.7371

PM7_Dipole_Debye 1.9598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 333.97

PM7_COSMO_Volue_cubic_ang 427.98

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.2477103386292474

OPENEYE_Name (4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoate

SMILES c1cc(c(cc1COC(=O)CCCCCCC(C)C)OC)O

Canonical_SMILES COc1cc(COC(=O)CCCCCCC(C)C)ccc1O

InChI 1/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3

InChI_3D 1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3

AuxInfo 1/0/N:8,9,10,15,14,16,13,17,12,1,2,3,11,18,4,5,6,7,20,19,21,22/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7;s12;s13;s14;s15;s16;s8s9s17;d7;s5;s6s10;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.921,-5.4725,0;3.5545,-5.8365,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;5.5595,-2.3753,0;5.0582,-3.2406,0;4.557,-4.1059,0;4.0557,-4.9712,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1717,-5.0398,0;4.6704,-5.9051,0;5.3537,-5.7231,0;3.9871,-6.0872,0;3.1218,-5.5859,0;3.3038,-6.2692,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4461,-.5761,0;4.9448,-1.4414,0;6.4934,-1.7607,0;6.3114,-1.0774,0;5.9921,-2.626,0;5.1268,-2.1247,0;5.4909,-3.4913,0;4.6256,-2.99,0;4.9896,-4.3566,0;4.1243,-3.8553,0;3.6231,-4.7206,0;-2.1673,1.7489,0;

Duplicates DB15398

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	RBCYRZPENADQGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.4406
PSA	55.76
MR	89.278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.3958
PM7_Total_Energy_ev	-3770.78641
PM7_Electronic_Energy_ev	-30131.7371
PM7_Dipole_Debye	1.9598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	333.97
PM7_COSMO_Volue_cubic_ang	427.98
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.2477103386292474
OPENEYE_Name	(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoate
SMILES	c1cc(c(cc1COC(=O)CCCCCCC(C)C)OC)O
Canonical_SMILES	COc1cc(COC(=O)CCCCCCC(C)C)ccc1O
InChI	1/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
InChI_3D	1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
AuxInfo	1/0/N:8,9,10,15,14,16,13,17,12,1,2,3,11,18,4,5,6,7,20,19,21,22/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7;s12;s13;s14;s15;s16;s8s9s17;d7;s5;s6s10;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.921,-5.4725,0;3.5545,-5.8365,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;5.5595,-2.3753,0;5.0582,-3.2406,0;4.557,-4.1059,0;4.0557,-4.9712,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1717,-5.0398,0;4.6704,-5.9051,0;5.3537,-5.7231,0;3.9871,-6.0872,0;3.1218,-5.5859,0;3.3038,-6.2692,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4461,-.5761,0;4.9448,-1.4414,0;6.4934,-1.7607,0;6.3114,-1.0774,0;5.9921,-2.626,0;5.1268,-2.1247,0;5.4909,-3.4913,0;4.6256,-2.99,0;4.9896,-4.3566,0;4.1243,-3.8553,0;3.6231,-4.7206,0;-2.1673,1.7489,0;
Duplicates	DB15398
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15398.sdf