CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00198_p0 (128)

Formula C₁₆H₂₈N₂O₄

MW 312.41

InChIKey VSZGPKBBMSAYNT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.3766

PSA 90.65

MR 84.5171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.43464

PM7_Total_Energy_ev -3897.88636

PM7_Electronic_Energy_ev -30609.14426

PM7_Dipole_Debye 4.54737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 356.32

PM7_COSMO_Volue_cubic_ang 408.29

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.5944407271944923

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

SMILES C1=C(CC(C(C1OC(CC)CC)NC(=O)C)N)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)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)/f/h18H

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)/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:50cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;0,-1.75,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-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;1.2132,2.441,0;-.6443,2.7752,0;-.866,-2.25,0;.6803,3.8911,0;.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;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-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;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;

Duplicates DB00198_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.sdf

Formula	C₁₆H₂₈N₂O₄
MW	312.41
InChIKey	VSZGPKBBMSAYNT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.3766
PSA	90.65
MR	84.5171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.43464
PM7_Total_Energy_ev	-3897.88636
PM7_Electronic_Energy_ev	-30609.14426
PM7_Dipole_Debye	4.54737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	356.32
PM7_COSMO_Volue_cubic_ang	408.29
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.5944407271944923
OPENEYE_Name	ethyl (3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1OC(CC)CC)NC(=O)C)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)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)/f/h18H
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)/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:50cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;0,-1.75,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-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;1.2132,2.441,0;-.6443,2.7752,0;-.866,-2.25,0;.6803,3.8911,0;.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;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-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;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;
Duplicates	DB00198_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00198_p0.sdf