CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05541 (5494)

Formula C₁₁H₂₀N₂O₂

MW 212.29

InChIKey MSYKRHVOOPPJKU-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.5371

PSA 63.4

MR 62.7954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.74279

PM7_Total_Energy_ev -2585.69242

PM7_Electronic_Energy_ev -17108.40913

PM7_Dipole_Debye 3.44821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.759

PM7_COSMO_Area_square_ang 255.99

PM7_COSMO_Volue_cubic_ang 280.89

PM7_Electron_Affinity_ev -0.759

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.224

PM7_Global_Hardness_ev 5.112

PM7_Global_Softness_ev 0.19561815336463223

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.278

PM7_Electrophilicity_ev 1.8533459507042254

OPENEYE_Name (2~{S})-2-[(4~{R})-2-oxo-4-propyl-pyrrolidin-1-yl]butanamide

SMILES C1(=O)CC(CN1C(C(=O)N)CC)CCC

Canonical_SMILES CCC[C@H]1CN(C(=O)C1)[C@H](C(=O)N)CC

InChI 1/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/f/h12H2

InChI_3D 1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1

AuxInfo 1/1/N:6,7,9,10,8,3,4,5,11,1,2,13,12,14,15/F:m/rA:35cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3s4;;;s5;s6s8;s7;s2s10;s1s4s11;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;4.6683,-.7856,0;-1.5007,2.5395,0;2.7127,-.3666,0;3.6905,-.5761,0;-.5007,2.5411,0;.4993,2.5426,0;.5008,1.5426,0;1.363,4.0439,0;-1.2577,1.2604,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.773,-.2967,0;4.5636,-1.2745,0;5.1572,-.8903,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;2.8174,.1223,0;2.6079,-.8555,0;3.5857,-1.065,0;3.7952,-.0872,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;

Duplicates DB05541

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.sdf

Formula	C₁₁H₂₀N₂O₂
MW	212.29
InChIKey	MSYKRHVOOPPJKU-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.5371
PSA	63.4
MR	62.7954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.74279
PM7_Total_Energy_ev	-2585.69242
PM7_Electronic_Energy_ev	-17108.40913
PM7_Dipole_Debye	3.44821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.759
PM7_COSMO_Area_square_ang	255.99
PM7_COSMO_Volue_cubic_ang	280.89
PM7_Electron_Affinity_ev	-0.759
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.224
PM7_Global_Hardness_ev	5.112
PM7_Global_Softness_ev	0.19561815336463223
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.278
PM7_Electrophilicity_ev	1.8533459507042254
OPENEYE_Name	(2~{S})-2-[(4~{R})-2-oxo-4-propyl-pyrrolidin-1-yl]butanamide
SMILES	C1(=O)CC(CN1C(C(=O)N)CC)CCC
Canonical_SMILES	CCC[C@H]1CN(C(=O)C1)[C@H](C(=O)N)CC
InChI	1/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/f/h12H2
InChI_3D	1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
AuxInfo	1/1/N:6,7,9,10,8,3,4,5,11,1,2,13,12,14,15/F:m/rA:35cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3s4;;;s5;s6s8;s7;s2s10;s1s4s11;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;4.6683,-.7856,0;-1.5007,2.5395,0;2.7127,-.3666,0;3.6905,-.5761,0;-.5007,2.5411,0;.4993,2.5426,0;.5008,1.5426,0;1.363,4.0439,0;-1.2577,1.2604,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.773,-.2967,0;4.5636,-1.2745,0;5.1572,-.8903,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;2.8174,.1223,0;2.6079,-.8555,0;3.5857,-1.065,0;3.7952,-.0872,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;
Duplicates	DB05541
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05541.sdf