CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02600_p7 (2878)

Formula C₁₄H₂₄N₂O₄

MW 284.35

InChIKey NENPYTRHICXVCS-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.481

PSA 103.27

MR 76.6476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.52777

PM7_Total_Energy_ev -3596.33899

PM7_Electronic_Energy_ev -26684.22081

PM7_Dipole_Debye 21.39721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.811

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 316.29

PM7_COSMO_Volue_cubic_ang 358.36

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 7.811

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 2.406910928246798

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES C1=C(CC(C(C1OC(CC)CC)NC(=O)C)[NH3+])C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC

InChI 1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/f/h15-16H

InChI_3D 1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/p+1/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,17,19,20/E:(1,2)(4,5)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12s13;s7;s4s8;d3;d4;s3;s6s14;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s15;/rC:-.8675,.4975,0;;0,-1,0;-.7873,4.2891,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4316,5.0539,0;-4.8054,.8004,0;-3.1876,3.1205,0;-3.8209,.9759,0;-3.012,2.136,0;-2.8364,1.1515,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.866,-1.5,0;.1971,4.4647,0;.866,-1.5,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.814,4.7318,0;-1.7538,5.4363,0;-1.0492,5.3761,0;-4.8931,1.2926,0;-4.7176,.3081,0;-5.2976,.7126,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.2754,3.6127,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;-2.7486,.6593,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;

Duplicates DB02600_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.sdf

Formula	C₁₄H₂₄N₂O₄
MW	284.35
InChIKey	NENPYTRHICXVCS-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.481
PSA	103.27
MR	76.6476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.52777
PM7_Total_Energy_ev	-3596.33899
PM7_Electronic_Energy_ev	-26684.22081
PM7_Dipole_Debye	21.39721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.811
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	316.29
PM7_COSMO_Volue_cubic_ang	358.36
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	7.811
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	2.406910928246798
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1OC(CC)CC)NC(=O)C)[NH3+])C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC
InChI	1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/f/h15-16H
InChI_3D	1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/p+1/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,17,19,20/E:(1,2)(4,5)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12s13;s7;s4s8;d3;d4;s3;s6s14;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s15;/rC:-.8675,.4975,0;;0,-1,0;-.7873,4.2891,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4316,5.0539,0;-4.8054,.8004,0;-3.1876,3.1205,0;-3.8209,.9759,0;-3.012,2.136,0;-2.8364,1.1515,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.866,-1.5,0;.1971,4.4647,0;.866,-1.5,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.814,4.7318,0;-1.7538,5.4363,0;-1.0492,5.3761,0;-4.8931,1.2926,0;-4.7176,.3081,0;-5.2976,.7126,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.2754,3.6127,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;-2.7486,.6593,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;
Duplicates	DB02600_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p7.sdf