CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00198_p7 (129)

Formula C₁₆H₂₉N₂O₄

MW 313.42

InChIKey VSZGPKBBMSAYNT-KOEKHMSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 0.9595

PSA 92.27

MR 85.7748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.60022

PM7_Total_Energy_ev -3905.20009

PM7_Electronic_Energy_ev -31060.42198

PM7_Dipole_Debye 10.96561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.15

PM7_LUMO_Energy_ev -3.393

PM7_COSMO_Area_square_ang 357.63

PM7_COSMO_Volue_cubic_ang 405.52

PM7_Electron_Affinity_ev 3.393

PM7_Ionization_Energy_ev 13.15

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -8.2715

PM7_Electronigativity_ev 8.2715

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 7.012166880188582

OPENEYE_Name [(1~{S},5~{R},6~{R})-6-acetamido-3-ethoxycarbonyl-5-(1-ethylpropoxy)cyclohex-3-en-1-yl]ammonium

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

Canonical_SMILES CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC

InChI 1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/fC16H29N2O4/h17-18H/q+1

InChI_3D 1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/t13-,14+,15+/m0/s1

AuxInfo 1/1/N:10,11,12,9,13,14,15,5,1,4,2,16,7,6,8,3,17,18,20,19,21,22/E:(1,2)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s12;s13s14;s7;s4s8;d3;d4;s3s15;s6s16;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;0,-1.75,0;-.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;2.5981,-1.25,0;-3.8209,.9759,0;-3.012,2.136,0;1.7321,-1.75,0;-2.8364,1.1515,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.866,-2.25,0;.1971,4.4647,0;.866,-2.25,0;-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;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;1.4821,-1.317,0;1.9821,-2.183,0;-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 DB00198_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.sdf

Formula	C₁₆H₂₉N₂O₄
MW	313.42
InChIKey	VSZGPKBBMSAYNT-KOEKHMSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	0.9595
PSA	92.27
MR	85.7748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.60022
PM7_Total_Energy_ev	-3905.20009
PM7_Electronic_Energy_ev	-31060.42198
PM7_Dipole_Debye	10.96561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.15
PM7_LUMO_Energy_ev	-3.393
PM7_COSMO_Area_square_ang	357.63
PM7_COSMO_Volue_cubic_ang	405.52
PM7_Electron_Affinity_ev	3.393
PM7_Ionization_Energy_ev	13.15
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-8.2715
PM7_Electronigativity_ev	8.2715
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	7.012166880188582
OPENEYE_Name	[(1~{S},5~{R},6~{R})-6-acetamido-3-ethoxycarbonyl-5-(1-ethylpropoxy)cyclohex-3-en-1-yl]ammonium
SMILES	C1=C(CC(C(C1OC(CC)CC)NC(=O)C)[NH3+])C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC
InChI	1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/fC16H29N2O4/h17-18H/q+1
InChI_3D	1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/t13-,14+,15+/m0/s1
AuxInfo	1/1/N:10,11,12,9,13,14,15,5,1,4,2,16,7,6,8,3,17,18,20,19,21,22/E:(1,2)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s12;s13s14;s7;s4s8;d3;d4;s3s15;s6s16;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;0,-1.75,0;-.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;2.5981,-1.25,0;-3.8209,.9759,0;-3.012,2.136,0;1.7321,-1.75,0;-2.8364,1.1515,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.866,-2.25,0;.1971,4.4647,0;.866,-2.25,0;-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;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;1.4821,-1.317,0;1.9821,-2.183,0;-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	DB00198_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p7.sdf