CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03757 (4042)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey OAXZAMSRJZWMEV-FPIQVUKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 1.3717

PSA 110.52

MR 65.4138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.34455

PM7_Total_Energy_ev -3376.71118

PM7_Electronic_Energy_ev -22534.74272

PM7_Dipole_Debye 2.93562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 300.38

PM7_COSMO_Volue_cubic_ang 326.77

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.528

PM7_Global_Hardness_ev 5.264

PM7_Global_Softness_ev 0.1899696048632219

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.316

PM7_Electrophilicity_ev 1.8733359612462006

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamate

SMILES C(=O)(C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)N

Canonical_SMILES C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)OC(C)(C)C

InChI 1/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/f/h13-14H,12H2

InChI_3D 1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,1,2,3,11,12,13,14,15,16,17,18/E:(3,4,5)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s5;s6s7s8;s1;s2s9;s3s10;d1;d2;d3;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s13;s14;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;.366,-1.366,0;-1.866,-2.9641,0;-5,-5.1962,0;-4,-4.1962,0;-4,-6.1962,0;-.5,-.866,0;-1,-3.4641,0;-4,-5.1962,0;-.5,.866,0;-1,-1.7321,0;-1.5,-4.3301,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-3,-5.1962,0;.616,-.933,0;.799,-1.616,0;.116,-1.799,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-2.299,-2.7141,0;-5,-4.6962,0;-5.5,-5.1962,0;-5,-5.6962,0;-4.5,-4.1962,0;-3.5,-4.1962,0;-4,-3.6962,0;-3.5,-6.1962,0;-4.5,-6.1962,0;-4,-6.6962,0;-.933,-.616,0;-.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-1.25,-4.7631,0;

Duplicates DB03757

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	OAXZAMSRJZWMEV-FPIQVUKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	1.3717
PSA	110.52
MR	65.4138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.34455
PM7_Total_Energy_ev	-3376.71118
PM7_Electronic_Energy_ev	-22534.74272
PM7_Dipole_Debye	2.93562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	300.38
PM7_COSMO_Volue_cubic_ang	326.77
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.528
PM7_Global_Hardness_ev	5.264
PM7_Global_Softness_ev	0.1899696048632219
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.316
PM7_Electrophilicity_ev	1.8733359612462006
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	C(=O)(C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)N
Canonical_SMILES	C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)OC(C)(C)C
InChI	1/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/f/h13-14H,12H2
InChI_3D	1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,1,2,3,11,12,13,14,15,16,17,18/E:(3,4,5)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s5;s6s7s8;s1;s2s9;s3s10;d1;d2;d3;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s13;s14;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;.366,-1.366,0;-1.866,-2.9641,0;-5,-5.1962,0;-4,-4.1962,0;-4,-6.1962,0;-.5,-.866,0;-1,-3.4641,0;-4,-5.1962,0;-.5,.866,0;-1,-1.7321,0;-1.5,-4.3301,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-3,-5.1962,0;.616,-.933,0;.799,-1.616,0;.116,-1.799,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-2.299,-2.7141,0;-5,-4.6962,0;-5.5,-5.1962,0;-5,-5.6962,0;-4.5,-4.1962,0;-3.5,-4.1962,0;-4,-3.6962,0;-3.5,-6.1962,0;-4.5,-6.1962,0;-4,-6.6962,0;-.933,-.616,0;-.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-1.25,-4.7631,0;
Duplicates	DB03757
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03757.sdf