CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01951 (2192)

Formula C₂₀H₂₈N₂O₄

MW 360.45

InChIKey OQAHHWOPVDDWHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.4916

PSA 76.57

MR 102.623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.47765

PM7_Total_Energy_ev -4388.79292

PM7_Electronic_Energy_ev -35338.92439

PM7_Dipole_Debye 5.2589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 395.64

PM7_COSMO_Volue_cubic_ang 460.73

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 2.5763438977223894

OPENEYE_Name 3-(3-pyridyl)propyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylate

SMILES c1cc(cnc1)CCCOC(=O)C2CCCN2C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C

InChI 1/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3

InChI_3D 1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:13,14,15,17,1,9,18,2,16,10,3,11,19,4,5,12,6,7,8,20,21,22,23,24,25,26/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;;s9;s9;s8s10;;;;s5;s13;s16;s18;s6s14s15s17;d3s4;s7s11s12;d6;d7;d8;s8s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1979,-1.8466,0;6.6969,-.98,0;5.1954,-1.0088,0;5.8589,1.4719,0;4.9914,.9715,0;6.6,.8006,0;5.1969,-.0088,0;7.7008,-4.443,0;7.5643,-2.2111,0;5.8334,-3.2131,0;1.7328,-.0038,0;7.1999,-3.5775,0;2.5981,-.505,0;3.4634,-1.0063,0;6.6989,-2.7121,0;0,2.0104,0;6.1959,-.1146,0;5.1979,-1.8478,0;7.6969,-.9789,0;6.0607,-1.51,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5655,1.8768,0;6.2312,1.8057,0;4.5156,.8179,0;4.7886,1.4285,0;6.8943,1.2048,0;7.0333,.551,0;4.6995,-.06,0;7.2681,-4.6935,0;8.1336,-4.1925,0;7.9513,-4.8757,0;7.3138,-1.7784,0;7.8148,-2.6438,0;7.9971,-1.9606,0;6.0839,-3.6458,0;5.5829,-2.7803,0;5.4007,-3.4635,0;1.4822,-.4364,0;1.9834,.4289,0;6.7671,-3.828,0;7.6326,-3.327,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;

Duplicates DB01951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.sdf

Formula	C₂₀H₂₈N₂O₄
MW	360.45
InChIKey	OQAHHWOPVDDWHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.4916
PSA	76.57
MR	102.623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.47765
PM7_Total_Energy_ev	-4388.79292
PM7_Electronic_Energy_ev	-35338.92439
PM7_Dipole_Debye	5.2589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	395.64
PM7_COSMO_Volue_cubic_ang	460.73
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	2.5763438977223894
OPENEYE_Name	3-(3-pyridyl)propyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylate
SMILES	c1cc(cnc1)CCCOC(=O)C2CCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C
InChI	1/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
InChI_3D	1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:13,14,15,17,1,9,18,2,16,10,3,11,19,4,5,12,6,7,8,20,21,22,23,24,25,26/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;;s9;s9;s8s10;;;;s5;s13;s16;s18;s6s14s15s17;d3s4;s7s11s12;d6;d7;d8;s8s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1979,-1.8466,0;6.6969,-.98,0;5.1954,-1.0088,0;5.8589,1.4719,0;4.9914,.9715,0;6.6,.8006,0;5.1969,-.0088,0;7.7008,-4.443,0;7.5643,-2.2111,0;5.8334,-3.2131,0;1.7328,-.0038,0;7.1999,-3.5775,0;2.5981,-.505,0;3.4634,-1.0063,0;6.6989,-2.7121,0;0,2.0104,0;6.1959,-.1146,0;5.1979,-1.8478,0;7.6969,-.9789,0;6.0607,-1.51,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5655,1.8768,0;6.2312,1.8057,0;4.5156,.8179,0;4.7886,1.4285,0;6.8943,1.2048,0;7.0333,.551,0;4.6995,-.06,0;7.2681,-4.6935,0;8.1336,-4.1925,0;7.9513,-4.8757,0;7.3138,-1.7784,0;7.8148,-2.6438,0;7.9971,-1.9606,0;6.0839,-3.6458,0;5.5829,-2.7803,0;5.4007,-3.4635,0;1.4822,-.4364,0;1.9834,.4289,0;6.7671,-3.828,0;7.6326,-3.327,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;
Duplicates	DB01951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01951.sdf