CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16887_s0 (13187)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey ACEWLPOYLGNNHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.127

PSA 39.19

MR 88.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.15672

PM7_Total_Energy_ev -3421.31738

PM7_Electronic_Energy_ev -26284.34925

PM7_Dipole_Debye 4.39736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 336.32

PM7_COSMO_Volue_cubic_ang 399.49

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 2.59488686352139

OPENEYE_Name 2-pyridylmethyl (2~{S})-2-(4-isobutylphenyl)propanoate

SMILES c1ccnc(c1)COC(=O)C(c2ccc(cc2)CC(C)C)C

Canonical_SMILES CC(Cc1ccc(cc1)[C@@H](C(=O)OCc1ccccn1)C)C

InChI 1/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3

InChI_3D 1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:14,15,13,1,2,7,3,4,5,6,8,16,17,19,18,9,10,11,12,20,21,22/E:(1,2)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;;s9;s11;s10s12s13;s14s15s16;d8s11;d12;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;5.872,6.3707,0;6.735,4.8656,0;5,5.8707,0;5.863,4.3655,0;.8675,.4975,0;-.8675,1.5027,0;6.7351,5.8656,0;4.9911,4.8655,0;.8675,1.5027,0;2.6054,3.4976,0;2.9755,4.8625,0;7.9726,7.728,0;9.3376,7.3579,0;7.6026,6.3631,0;1.735,2.0001,0;3.4729,3.995,0;8.4701,6.8605,0;0,2.0104,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;5.8742,6.8707,0;7.1677,4.6149,0;4.5684,6.1232,0;5.863,3.8655,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5417,4.6138,0;2.7268,5.2963,0;3.4092,5.1112,0;7.5389,7.4793,0;8.4064,7.9767,0;7.7239,8.1617,0;9.0888,7.7917,0;9.7713,7.6067,0;9.5863,6.9242,0;7.3539,6.7968,0;7.8513,5.9293,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;8.7188,6.4267,0;

Duplicates DB16887_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	ACEWLPOYLGNNHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.127
PSA	39.19
MR	88.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.15672
PM7_Total_Energy_ev	-3421.31738
PM7_Electronic_Energy_ev	-26284.34925
PM7_Dipole_Debye	4.39736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	336.32
PM7_COSMO_Volue_cubic_ang	399.49
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	2.59488686352139
OPENEYE_Name	2-pyridylmethyl (2~{S})-2-(4-isobutylphenyl)propanoate
SMILES	c1ccnc(c1)COC(=O)C(c2ccc(cc2)CC(C)C)C
Canonical_SMILES	CC(Cc1ccc(cc1)[C@@H](C(=O)OCc1ccccn1)C)C
InChI	1/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
InChI_3D	1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:14,15,13,1,2,7,3,4,5,6,8,16,17,19,18,9,10,11,12,20,21,22/E:(1,2)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;;s9;s11;s10s12s13;s14s15s16;d8s11;d12;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;5.872,6.3707,0;6.735,4.8656,0;5,5.8707,0;5.863,4.3655,0;.8675,.4975,0;-.8675,1.5027,0;6.7351,5.8656,0;4.9911,4.8655,0;.8675,1.5027,0;2.6054,3.4976,0;2.9755,4.8625,0;7.9726,7.728,0;9.3376,7.3579,0;7.6026,6.3631,0;1.735,2.0001,0;3.4729,3.995,0;8.4701,6.8605,0;0,2.0104,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;5.8742,6.8707,0;7.1677,4.6149,0;4.5684,6.1232,0;5.863,3.8655,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5417,4.6138,0;2.7268,5.2963,0;3.4092,5.1112,0;7.5389,7.4793,0;8.4064,7.9767,0;7.7239,8.1617,0;9.0888,7.7917,0;9.7713,7.6067,0;9.5863,6.9242,0;7.3539,6.7968,0;7.8513,5.9293,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;8.7188,6.4267,0;
Duplicates	DB16887_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16887_s0.sdf