CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08501 (8107)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey BWWHOVJFNMPUKF-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.6505

PSA 76.66

MR 54.3284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.31164

PM7_Total_Energy_ev -2903.29869

PM7_Electronic_Energy_ev -16851.66477

PM7_Dipole_Debye 4.61392

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev 0.971

PM7_COSMO_Area_square_ang 269.91

PM7_COSMO_Volue_cubic_ang 272.96

PM7_Electron_Affinity_ev -0.971

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 10.785

PM7_Global_Hardness_ev 5.3925

PM7_Global_Softness_ev 0.1854427445526194

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.348125

PM7_Electrophilicity_ev 1.812671511358368

OPENEYE_Name ethyl ~{N}-[3-(ethoxycarbonylamino)propyl]carbamate

SMILES C(=O)(NCCCNC(=O)OCC)OCC

Canonical_SMILES CCOC(=O)NCCCNC(=O)OCC

InChI 1/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)/f/h10-11H

InChI_3D 1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)

AuxInfo 1/1/N:3,4,8,9,5,6,7,1,2,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;d1;d2;s1s8;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,-5.1962,0;-2.5,.866,0;3.5,-6.0622,0;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-1.5,.866,0;2.5,-6.0622,0;-.5,-.866,0;1.5,-4.3301,0;1,0,0;0,-5.1962,0;-.5,.866,0;1.5,-6.0622,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;3.5,-6.5622,0;3.5,-5.5622,0;4,-6.0622,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;2.5,-5.5622,0;2.5,-6.5622,0;-1,-.866,0;2,-4.3301,0;

Duplicates DB08501

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	BWWHOVJFNMPUKF-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.6505
PSA	76.66
MR	54.3284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.31164
PM7_Total_Energy_ev	-2903.29869
PM7_Electronic_Energy_ev	-16851.66477
PM7_Dipole_Debye	4.61392
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	0.971
PM7_COSMO_Area_square_ang	269.91
PM7_COSMO_Volue_cubic_ang	272.96
PM7_Electron_Affinity_ev	-0.971
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	10.785
PM7_Global_Hardness_ev	5.3925
PM7_Global_Softness_ev	0.1854427445526194
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.348125
PM7_Electrophilicity_ev	1.812671511358368
OPENEYE_Name	ethyl ~{N}-[3-(ethoxycarbonylamino)propyl]carbamate
SMILES	C(=O)(NCCCNC(=O)OCC)OCC
Canonical_SMILES	CCOC(=O)NCCCNC(=O)OCC
InChI	1/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)/f/h10-11H
InChI_3D	1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)
AuxInfo	1/1/N:3,4,8,9,5,6,7,1,2,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;d1;d2;s1s8;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,-5.1962,0;-2.5,.866,0;3.5,-6.0622,0;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-1.5,.866,0;2.5,-6.0622,0;-.5,-.866,0;1.5,-4.3301,0;1,0,0;0,-5.1962,0;-.5,.866,0;1.5,-6.0622,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;3.5,-6.5622,0;3.5,-5.5622,0;4,-6.0622,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;2.5,-5.5622,0;2.5,-6.5622,0;-1,-.866,0;2,-4.3301,0;
Duplicates	DB08501
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08501.sdf