CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06218 (5734)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey VPPJLAIAVCUEMN-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.2357

PSA 67.43

MR 67.3384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.75585

PM7_Total_Energy_ev -3098.29458

PM7_Electronic_Energy_ev -20150.97399

PM7_Dipole_Debye 3.42034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 296.37

PM7_COSMO_Volue_cubic_ang 316.86

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 2.6455647735708983

OPENEYE_Name (2~{R})-2-acetamido-~{N}-benzyl-3-methoxy-propanamide

SMILES c1ccc(cc1)CNC(=O)C(COC)NC(=O)C

Canonical_SMILES COC[C@H](C(=O)NCc1ccccc1)NC(=O)C

InChI 1/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,11,12,7,6,13,8,14,15,16,17,18/E:(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;;s8s12;s8s11;s7s13;d7;d8;s10s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.366,6.3764,0;.866,4.5104,0;3.366,6.3764,0;.866,8.5104,0;0,3.0104,0;.866,6.5104,0;.866,5.5104,0;0,4.0104,0;1.866,5.5104,0;1.866,7.2425,0;1.7321,4.0104,0;.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,6.8764,0;3.366,5.8764,0;3.866,6.3764,0;1.366,8.5104,0;.366,8.5104,0;.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,6.5104,0;.366,6.5104,0;.366,5.5104,0;-.433,4.2604,0;2.116,5.0774,0;

Duplicates DB06218

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	VPPJLAIAVCUEMN-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.2357
PSA	67.43
MR	67.3384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.75585
PM7_Total_Energy_ev	-3098.29458
PM7_Electronic_Energy_ev	-20150.97399
PM7_Dipole_Debye	3.42034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	296.37
PM7_COSMO_Volue_cubic_ang	316.86
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	2.6455647735708983
OPENEYE_Name	(2~{R})-2-acetamido-~{N}-benzyl-3-methoxy-propanamide
SMILES	c1ccc(cc1)CNC(=O)C(COC)NC(=O)C
Canonical_SMILES	COC[C@H](C(=O)NCc1ccccc1)NC(=O)C
InChI	1/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,11,12,7,6,13,8,14,15,16,17,18/E:(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;;s8s12;s8s11;s7s13;d7;d8;s10s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.366,6.3764,0;.866,4.5104,0;3.366,6.3764,0;.866,8.5104,0;0,3.0104,0;.866,6.5104,0;.866,5.5104,0;0,4.0104,0;1.866,5.5104,0;1.866,7.2425,0;1.7321,4.0104,0;.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,6.8764,0;3.366,5.8764,0;3.866,6.3764,0;1.366,8.5104,0;.366,8.5104,0;.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,6.5104,0;.366,6.5104,0;.366,5.5104,0;-.433,4.2604,0;2.116,5.0774,0;
Duplicates	DB06218
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06218.sdf