CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07433 (6880)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey MNUWNIQGBRBQRE-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.9164

PSA 96.53

MR 65.8971

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.61993

PM7_Total_Energy_ev -3376.29023

PM7_Electronic_Energy_ev -23137.81192

PM7_Dipole_Debye 7.46678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 293.76

PM7_COSMO_Volue_cubic_ang 328.97

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 2.19600731609541

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

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

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

InChI 1/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/f/h12-14H

InChI_3D 1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,9,10,2,3,11,12,14,13,15,16,17,18/E:(3,4,5)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s5;s6s7s8;s1s10;s2s10;s3s9;d1;d2;d3;s3s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;1.5,-2.5981,0;1.134,-4.9641,0;2.866,-2.9641,0;-.866,-2.2321,0;2,-7.4641,0;1,-6.4641,0;3,-6.4641,0;2,-3.4641,0;0,-1.7321,0;2,-6.4641,0;-.5,-.866,0;.5,-2.5981,0;1.134,-3.9641,0;1,0,0;2,-1.7321,0;.2679,-5.4641,0;2,-5.4641,0;-.25,.433,0;3.116,-3.3971,0;2.616,-2.5311,0;3.299,-2.7141,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;2.5,-7.4641,0;1.5,-7.4641,0;2,-7.9641,0;1,-6.9641,0;1,-5.9641,0;.5,-6.4641,0;3,-5.9641,0;3,-6.9641,0;3.5,-6.4641,0;2.25,-3.8971,0;.433,-1.4821,0;-1,-.866,0;.25,-3.0311,0;.701,-3.7141,0;

Duplicates DB07433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	MNUWNIQGBRBQRE-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.9164
PSA	96.53
MR	65.8971
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.61993
PM7_Total_Energy_ev	-3376.29023
PM7_Electronic_Energy_ev	-23137.81192
PM7_Dipole_Debye	7.46678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	293.76
PM7_COSMO_Volue_cubic_ang	328.97
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	2.19600731609541
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-2-[[(1~{S})-1-formamidoethyl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	C(=O)NC(C)NC(=O)C(C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=CN[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
InChI	1/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/f/h12-14H
InChI_3D	1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,9,10,2,3,11,12,14,13,15,16,17,18/E:(3,4,5)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s5;s6s7s8;s1s10;s2s10;s3s9;d1;d2;d3;s3s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;1.5,-2.5981,0;1.134,-4.9641,0;2.866,-2.9641,0;-.866,-2.2321,0;2,-7.4641,0;1,-6.4641,0;3,-6.4641,0;2,-3.4641,0;0,-1.7321,0;2,-6.4641,0;-.5,-.866,0;.5,-2.5981,0;1.134,-3.9641,0;1,0,0;2,-1.7321,0;.2679,-5.4641,0;2,-5.4641,0;-.25,.433,0;3.116,-3.3971,0;2.616,-2.5311,0;3.299,-2.7141,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;2.5,-7.4641,0;1.5,-7.4641,0;2,-7.9641,0;1,-6.9641,0;1,-5.9641,0;.5,-6.4641,0;3,-5.9641,0;3,-6.9641,0;3.5,-6.4641,0;2.25,-3.8971,0;.433,-1.4821,0;-1,-.866,0;.25,-3.0311,0;.701,-3.7141,0;
Duplicates	DB07433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07433.sdf