CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08403 (8004)

Formula C₁₈H₂₇N₃O₄

MW 349.43

InChIKey MOPRTFSMCQNUCT-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.1904

PSA 107.53

MR 94.0196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.3011

PM7_Total_Energy_ev -4315.39252

PM7_Electronic_Energy_ev -35773.12494

PM7_Dipole_Debye 1.96636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 365.02

PM7_COSMO_Volue_cubic_ang 454.16

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 2.4677610021900094

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C

Canonical_SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C

InChI 1/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/f/h19-21H

InChI_3D 1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,5,15,13,14,18,6,16,17,7,8,9,19,20,21,22,23,24,25/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;;s8s14s15;s9s13;s10s11s15;s9s12;s8s17;s7;d7;d8;d9;s21;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,6.8764,0;-1.5,4.8764,0;0,5.0104,0;-4.5,5.8764,0;-5.5,4.8764,0;1.732,5.0104,0;0,3.0104,0;-2.5,5.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;-4.5,4.8764,0;.866,5.5104,0;-1,4.0104,0;-1.634,7.3764,0;-3.366,7.3764,0;-1,5.7425,0;-.866,5.5104,0;-1.634,8.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,5.8764,0;-5,5.8764,0;-4.5,6.3764,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;.5,4.0104,0;-4.5,4.3764,0;.866,6.0104,0;-1.25,3.5774,0;-1.201,7.1264,0;-1.201,8.6264,0;

Duplicates DB08403

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.sdf

Formula	C₁₈H₂₇N₃O₄
MW	349.43
InChIKey	MOPRTFSMCQNUCT-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.1904
PSA	107.53
MR	94.0196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.3011
PM7_Total_Energy_ev	-4315.39252
PM7_Electronic_Energy_ev	-35773.12494
PM7_Dipole_Debye	1.96636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	365.02
PM7_COSMO_Volue_cubic_ang	454.16
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	2.4677610021900094
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C
Canonical_SMILES	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChI	1/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/f/h19-21H
InChI_3D	1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,5,15,13,14,18,6,16,17,7,8,9,19,20,21,22,23,24,25/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;;s8s14s15;s9s13;s10s11s15;s9s12;s8s17;s7;d7;d8;d9;s21;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,6.8764,0;-1.5,4.8764,0;0,5.0104,0;-4.5,5.8764,0;-5.5,4.8764,0;1.732,5.0104,0;0,3.0104,0;-2.5,5.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;-4.5,4.8764,0;.866,5.5104,0;-1,4.0104,0;-1.634,7.3764,0;-3.366,7.3764,0;-1,5.7425,0;-.866,5.5104,0;-1.634,8.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,5.8764,0;-5,5.8764,0;-4.5,6.3764,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;.5,4.0104,0;-4.5,4.3764,0;.866,6.0104,0;-1.25,3.5774,0;-1.201,7.1264,0;-1.201,8.6264,0;
Duplicates	DB08403
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08403.sdf