CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06797_s0 (6116)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey LEROTMJVBFSIMP-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 0.79

logP 2.63

PSA 104.64

MR 58.6868

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.86974

PM7_Total_Energy_ev -3053.4112

PM7_Electronic_Energy_ev -19822.32536

PM7_Dipole_Debye 3.75725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev 1.027

PM7_COSMO_Area_square_ang 268.71

PM7_COSMO_Volue_cubic_ang 296.39

PM7_Electron_Affinity_ev -1.027

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 11.585

PM7_Global_Hardness_ev 5.7925

PM7_Global_Softness_ev 0.17263703064307295

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.448125

PM7_Electrophilicity_ev 1.9602926413465689

OPENEYE_Name [(3~{R})-2-(carbamoyloxymethyl)-2,3-dimethyl-pentyl] carbamate

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

Canonical_SMILES CC[C@H](C(COC(=O)N)(COC(=O)N)C)C

InChI 1/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/f/h11-12H2

InChI_3D 1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14,15,16/E:(5,6)(8,9)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;;s4s6;s5s7s8s9;s1;s2;d1;d2;s1s7;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;/rC:;-5,0,0;-2.5,3.866,0;-3.5,1.866,0;-2.5,-.134,0;-2.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-.5,-.866,0;-6,0,0;1,0,0;-4.5,-.866,0;-.5,.866,0;-4.5,.866,0;-3,3.866,0;-2,3.866,0;-2.5,4.366,0;-3.5,1.366,0;-3.5,2.366,0;-4,1.866,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,2.866,0;-3,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2,1.866,0;-.25,-1.299,0;-1,-.866,0;-6.25,.433,0;-6.25,-.433,0;

Duplicates DB06797_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	LEROTMJVBFSIMP-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	0.79
logP	2.63
PSA	104.64
MR	58.6868
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.86974
PM7_Total_Energy_ev	-3053.4112
PM7_Electronic_Energy_ev	-19822.32536
PM7_Dipole_Debye	3.75725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	1.027
PM7_COSMO_Area_square_ang	268.71
PM7_COSMO_Volue_cubic_ang	296.39
PM7_Electron_Affinity_ev	-1.027
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	11.585
PM7_Global_Hardness_ev	5.7925
PM7_Global_Softness_ev	0.17263703064307295
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.448125
PM7_Electrophilicity_ev	1.9602926413465689
OPENEYE_Name	[(3~{R})-2-(carbamoyloxymethyl)-2,3-dimethyl-pentyl] carbamate
SMILES	C(=O)(N)OCC(C)(COC(=O)N)C(C)CC
Canonical_SMILES	CC[C@H](C(COC(=O)N)(COC(=O)N)C)C
InChI	1/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/f/h11-12H2
InChI_3D	1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14,15,16/E:(5,6)(8,9)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;;s4s6;s5s7s8s9;s1;s2;d1;d2;s1s7;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;/rC:;-5,0,0;-2.5,3.866,0;-3.5,1.866,0;-2.5,-.134,0;-2.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-.5,-.866,0;-6,0,0;1,0,0;-4.5,-.866,0;-.5,.866,0;-4.5,.866,0;-3,3.866,0;-2,3.866,0;-2.5,4.366,0;-3.5,1.366,0;-3.5,2.366,0;-4,1.866,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,2.866,0;-3,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2,1.866,0;-.25,-1.299,0;-1,-.866,0;-6.25,.433,0;-6.25,-.433,0;
Duplicates	DB06797_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06797_s0.sdf