CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01202 (1407)

Formula C₈H₁₄N₂O₂

MW 170.21

InChIKey HPHUVLMMVZITSG-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 -0.61

logP 0.5109

PSA 63.4

MR 48.3744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.93781

PM7_Total_Energy_ev -2135.76258

PM7_Electronic_Energy_ev -12300.78894

PM7_Dipole_Debye 3.21054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 199.77

PM7_COSMO_Volue_cubic_ang 214.92

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 1.8833907899882676

OPENEYE_Name (2~{S})-2-(2-oxopyrrolidin-1-yl)butanamide

SMILES C1(=O)CCCN1C(C(=O)N)CC

Canonical_SMILES CC[C@H](N1CCCC1=O)C(=O)N

InChI 1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/f/h9H2

InChI_3D 1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1

AuxInfo 1/1/N:6,7,4,3,5,8,1,2,10,9,11,12/F:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s6;s2s7;s1s5s8;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;-1.5007,2.5395,0;-.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;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;

Duplicates DB01202;DB11868_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.sdf

Formula	C₈H₁₄N₂O₂
MW	170.21
InChIKey	HPHUVLMMVZITSG-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	-0.61
logP	0.5109
PSA	63.4
MR	48.3744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.93781
PM7_Total_Energy_ev	-2135.76258
PM7_Electronic_Energy_ev	-12300.78894
PM7_Dipole_Debye	3.21054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	199.77
PM7_COSMO_Volue_cubic_ang	214.92
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	1.8833907899882676
OPENEYE_Name	(2~{S})-2-(2-oxopyrrolidin-1-yl)butanamide
SMILES	C1(=O)CCCN1C(C(=O)N)CC
Canonical_SMILES	CC[C@H](N1CCCC1=O)C(=O)N
InChI	1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/f/h9H2
InChI_3D	1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
AuxInfo	1/1/N:6,7,4,3,5,8,1,2,10,9,11,12/F:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s6;s2s7;s1s5s8;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;-1.5007,2.5395,0;-.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;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;
Duplicates	DB01202;DB11868_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01202.sdf