CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00371 (358)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey NPPQSCRMBWNHMW-OUBFLUSYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.384

PSA 104.64

MR 53.8798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.45046

PM7_Total_Energy_ev -2903.59008

PM7_Electronic_Energy_ev -17859.79242

PM7_Dipole_Debye 0.687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.524

PM7_LUMO_Energy_ev 1.081

PM7_COSMO_Area_square_ang 259.99

PM7_COSMO_Volue_cubic_ang 276.3

PM7_Electron_Affinity_ev -1.081

PM7_Ionization_Energy_ev 10.524

PM7_Energy_Gap_ev 11.605

PM7_Global_Hardness_ev 5.8025

PM7_Global_Softness_ev 0.17233950883239982

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.450625

PM7_Electrophilicity_ev 1.920944614390349

OPENEYE_Name [2-(carbamoyloxymethyl)-2-methyl-pentyl] carbamate

SMILES C(=O)(N)OCC(C)(CCC)COC(=O)N

Canonical_SMILES CCCC(COC(=O)N)(COC(=O)N)C

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

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

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(5,6)(7,8)(10,11)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;;s4s6s7s8;s1;s2;d1;d2;s1s7;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;-5,1.7321,0;-2.5,-2.134,0;-2.5,1.866,0;-2.5,-1.134,0;-2.5,-.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-.5,-.866,0;-4.5,2.5981,0;1,0,0;-6,1.7321,0;-.5,.866,0;-4.5,.866,0;-2,-2.134,0;-3,-2.134,0;-2.5,-2.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3,-1.134,0;-2,-1.134,0;-3,-.134,0;-2,-.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-.25,-1.299,0;-1,-.866,0;-4.75,3.0311,0;-4,2.5981,0;

Duplicates DB00371

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	NPPQSCRMBWNHMW-OUBFLUSYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.384
PSA	104.64
MR	53.8798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.45046
PM7_Total_Energy_ev	-2903.59008
PM7_Electronic_Energy_ev	-17859.79242
PM7_Dipole_Debye	0.687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.524
PM7_LUMO_Energy_ev	1.081
PM7_COSMO_Area_square_ang	259.99
PM7_COSMO_Volue_cubic_ang	276.3
PM7_Electron_Affinity_ev	-1.081
PM7_Ionization_Energy_ev	10.524
PM7_Energy_Gap_ev	11.605
PM7_Global_Hardness_ev	5.8025
PM7_Global_Softness_ev	0.17233950883239982
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.450625
PM7_Electrophilicity_ev	1.920944614390349
OPENEYE_Name	[2-(carbamoyloxymethyl)-2-methyl-pentyl] carbamate
SMILES	C(=O)(N)OCC(C)(CCC)COC(=O)N
Canonical_SMILES	CCCC(COC(=O)N)(COC(=O)N)C
InChI	1/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)/f/h10-11H2
InChI_3D	1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(5,6)(7,8)(10,11)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;;s4s6s7s8;s1;s2;d1;d2;s1s7;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;-5,1.7321,0;-2.5,-2.134,0;-2.5,1.866,0;-2.5,-1.134,0;-2.5,-.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-.5,-.866,0;-4.5,2.5981,0;1,0,0;-6,1.7321,0;-.5,.866,0;-4.5,.866,0;-2,-2.134,0;-3,-2.134,0;-2.5,-2.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3,-1.134,0;-2,-1.134,0;-3,-.134,0;-2,-.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-.25,-1.299,0;-1,-.866,0;-4.75,3.0311,0;-4,2.5981,0;
Duplicates	DB00371
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00371.sdf