CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15601 (12537)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey WVKCGUOWPZAROG-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.3202

PSA 49.41

MR 59.4477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.48173

PM7_Total_Energy_ev -2380.28924

PM7_Electronic_Energy_ev -14835.50851

PM7_Dipole_Debye 1.79174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 215.53

PM7_COSMO_Volue_cubic_ang 240.03

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 10.188

PM7_Global_Hardness_ev 5.094

PM7_Global_Softness_ev 0.19630938358853553

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.2735

PM7_Electrophilicity_ev 1.9341108166470358

OPENEYE_Name (8~{a}~{R})-8~{a}-allyl-3,6,7,8-tetrahydro-2~{H}-pyrrolo[1,2-a]pyrazine-1,4-dione

SMILES C1(=O)CNC(=O)C2(N1CCC2)CC=C

Canonical_SMILES C=CC[C@]12CCCN2C(=O)CNC1=O

InChI 1/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/f/h11H

InChI_3D 1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1

AuxInfo 1/1/N:3,4,6,10,7,8,5,1,2,9,11,12,13,14/F:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d3;s1;;s6;s6;s2s7;s4s9;s2s5;s1s8s9;d1;d2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;/rC:.868,.5079,0;.868,-1.5037,0;2.9307,-4.1512,0;2.018,-3.7426,0;;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;1.9154,-2.7479,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.8674,-2.5037,0;2.9819,-4.6485,0;3.3358,-3.8581,0;1.6129,-4.0357,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;2.4128,-2.6966,0;1.4181,-2.7991,0;-.4327,-1.2564,0;

Duplicates DB15601

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	WVKCGUOWPZAROG-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.3202
PSA	49.41
MR	59.4477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.48173
PM7_Total_Energy_ev	-2380.28924
PM7_Electronic_Energy_ev	-14835.50851
PM7_Dipole_Debye	1.79174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	215.53
PM7_COSMO_Volue_cubic_ang	240.03
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	10.188
PM7_Global_Hardness_ev	5.094
PM7_Global_Softness_ev	0.19630938358853553
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.2735
PM7_Electrophilicity_ev	1.9341108166470358
OPENEYE_Name	(8~{a}~{R})-8~{a}-allyl-3,6,7,8-tetrahydro-2~{H}-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	C1(=O)CNC(=O)C2(N1CCC2)CC=C
Canonical_SMILES	C=CC[C@]12CCCN2C(=O)CNC1=O
InChI	1/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/f/h11H
InChI_3D	1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1
AuxInfo	1/1/N:3,4,6,10,7,8,5,1,2,9,11,12,13,14/F:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d3;s1;;s6;s6;s2s7;s4s9;s2s5;s1s8s9;d1;d2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;/rC:.868,.5079,0;.868,-1.5037,0;2.9307,-4.1512,0;2.018,-3.7426,0;;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;1.9154,-2.7479,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.8674,-2.5037,0;2.9819,-4.6485,0;3.3358,-3.8581,0;1.6129,-4.0357,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;2.4128,-2.6966,0;1.4181,-2.7991,0;-.4327,-1.2564,0;
Duplicates	DB15601
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15601.sdf