CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04523 (4831)

Formula C₁₃H₂₃NO₃

MW 241.33

InChIKey BDSGOSWEKUGHOV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0498

PSA 55.4

MR 67.2047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.91023

PM7_Total_Energy_ev -2980.71348

PM7_Electronic_Energy_ev -20709.92015

PM7_Dipole_Debye 4.36836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev 0.448

PM7_COSMO_Area_square_ang 287.01

PM7_COSMO_Volue_cubic_ang 318.19

PM7_Electron_Affinity_ev -0.448

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 10.109

PM7_Global_Hardness_ev 5.0545

PM7_Global_Softness_ev 0.19784350578692256

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.263625

PM7_Electrophilicity_ev 2.099103991492729

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

SMILES C(=O)C(C1CCCCC1)NC(=O)OC(C)(C)C

Canonical_SMILES O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C

InChI 1/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1

AuxInfo 1/1/N:9,10,11,3,4,5,6,7,1,8,12,2,13,14,15,16,17/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;;s1s8;s9s10s11;s2s12;d1;d2;s2s13;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:-1.2886,3.54,0;-.0551,4.4039,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3585,7.0172,0;-.4504,5.8571,0;1.5186,6.2083,0;-.6443,2.7752,0;.5341,6.0327,0;.1205,3.4195,0;-2.2731,3.3644,0;-.9955,4.7441,0;.7097,5.0482,0;-1.1185,4.0101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.1337,6.9294,0;.8507,7.105,0;.2707,7.5094,0;-.5382,6.3493,0;-.3626,5.3649,0;-.9426,5.7693,0;1.4308,6.7005,0;1.6064,5.716,0;2.0108,6.2961,0;-1.0267,2.453,0;.5907,3.2494,0;

Duplicates DB04523

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.sdf

Formula	C₁₃H₂₃NO₃
MW	241.33
InChIKey	BDSGOSWEKUGHOV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0498
PSA	55.4
MR	67.2047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.91023
PM7_Total_Energy_ev	-2980.71348
PM7_Electronic_Energy_ev	-20709.92015
PM7_Dipole_Debye	4.36836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	0.448
PM7_COSMO_Area_square_ang	287.01
PM7_COSMO_Volue_cubic_ang	318.19
PM7_Electron_Affinity_ev	-0.448
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	10.109
PM7_Global_Hardness_ev	5.0545
PM7_Global_Softness_ev	0.19784350578692256
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.263625
PM7_Electrophilicity_ev	2.099103991492729
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-cyclohexyl-2-oxo-ethyl]carbamate
SMILES	C(=O)C(C1CCCCC1)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
InChI	1/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
AuxInfo	1/1/N:9,10,11,3,4,5,6,7,1,8,12,2,13,14,15,16,17/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;;s1s8;s9s10s11;s2s12;d1;d2;s2s13;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:-1.2886,3.54,0;-.0551,4.4039,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3585,7.0172,0;-.4504,5.8571,0;1.5186,6.2083,0;-.6443,2.7752,0;.5341,6.0327,0;.1205,3.4195,0;-2.2731,3.3644,0;-.9955,4.7441,0;.7097,5.0482,0;-1.1185,4.0101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.1337,6.9294,0;.8507,7.105,0;.2707,7.5094,0;-.5382,6.3493,0;-.3626,5.3649,0;-.9426,5.7693,0;1.4308,6.7005,0;1.6064,5.716,0;2.0108,6.2961,0;-1.0267,2.453,0;.5907,3.2494,0;
Duplicates	DB04523
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04523.sdf