CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04541 (4848)

Formula C₇H₁₀N₂O₂

MW 154.17

InChIKey OWOHLURDBZHNGG-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

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 -1.12

logP -0.6261

PSA 49.41

MR 45.4627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.85525

PM7_Total_Energy_ev -1958.28484

PM7_Electronic_Energy_ev -10289.41221

PM7_Dipole_Debye 1.73148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 0.53

PM7_COSMO_Area_square_ang 174.87

PM7_COSMO_Volue_cubic_ang 177.34

PM7_Electron_Affinity_ev -0.53

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 2.0240481197427016

OPENEYE_Name (8~{a}~{S})-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES C1(=O)CNC(=O)C2N1CCC2

Canonical_SMILES O=C1CNC(=O)[C@H]2N1CCC2

InChI 1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/f/h8H

InChI_3D 1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,3,7,1,2,8,9,10,11/F:m/rA:21cCCCCCCCNNOOHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s2s3;s1s6s7;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:.868,.5079,0;.868,-1.5037,0;;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.8674,-2.5037,0;-.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;1.3035,-.7562,0;-.4327,-1.2564,0;

Duplicates DB04541

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.sdf

Formula	C₇H₁₀N₂O₂
MW	154.17
InChIKey	OWOHLURDBZHNGG-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
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	-1.12
logP	-0.6261
PSA	49.41
MR	45.4627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.85525
PM7_Total_Energy_ev	-1958.28484
PM7_Electronic_Energy_ev	-10289.41221
PM7_Dipole_Debye	1.73148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	0.53
PM7_COSMO_Area_square_ang	174.87
PM7_COSMO_Volue_cubic_ang	177.34
PM7_Electron_Affinity_ev	-0.53
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	2.0240481197427016
OPENEYE_Name	(8~{a}~{S})-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	C1(=O)CNC(=O)C2N1CCC2
Canonical_SMILES	O=C1CNC(=O)[C@H]2N1CCC2
InChI	1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/f/h8H
InChI_3D	1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,3,7,1,2,8,9,10,11/F:m/rA:21cCCCCCCCNNOOHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s2s3;s1s6s7;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:.868,.5079,0;.868,-1.5037,0;;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.8674,-2.5037,0;-.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;1.3035,-.7562,0;-.4327,-1.2564,0;
Duplicates	DB04541
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04541.sdf