CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02414 (2684)

Formula C₁₁H₁₄N₄O₂

MW 234.26

InChIKey NAKUGCPAQTUSBE-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -0.2917

PSA 78.09

MR 66.9024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.62439

PM7_Total_Energy_ev -2875.67702

PM7_Electronic_Energy_ev -18745.91831

PM7_Dipole_Debye 4.76197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 247.62

PM7_COSMO_Volue_cubic_ang 268.95

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 2.177951871657754

OPENEYE_Name (3~{S},8~{a}~{S})-3-(1~{H}-imidazol-5-ylmethyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2

Canonical_SMILES O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2[C@H]1CCC2

InChI 1/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/f/h13-14H

InChI_3D 1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

AuxInfo 1/1/N:6,7,8,11,1,2,3,10,9,4,5,12,13,14,15,16,17/F:m/rA:31cCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;;;;s6;s6;s4s7;s5;s3s10;s1d2;s2s3;s4s10;s5s8s9;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s13;s14;/rC:-3.4259,.2127,0;-4.1361,-1.2454,0;-2.7073,-.4828,0;.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;-4.3093,-.2588,0;-3.1413,-1.384,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-3.3564,.7078,0;-4.4834,-1.6051,0;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;-.1728,.4692,0;-1.8106,.185,0;-1.635,-.7995,0;-2.9052,-1.8247,0;-.4327,-1.2564,0;

Duplicates DB02414

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.sdf

Formula	C₁₁H₁₄N₄O₂
MW	234.26
InChIKey	NAKUGCPAQTUSBE-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-0.2917
PSA	78.09
MR	66.9024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.62439
PM7_Total_Energy_ev	-2875.67702
PM7_Electronic_Energy_ev	-18745.91831
PM7_Dipole_Debye	4.76197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	247.62
PM7_COSMO_Volue_cubic_ang	268.95
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	2.177951871657754
OPENEYE_Name	(3~{S},8~{a}~{S})-3-(1~{H}-imidazol-5-ylmethyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2
Canonical_SMILES	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2[C@H]1CCC2
InChI	1/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/f/h13-14H
InChI_3D	1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1
AuxInfo	1/1/N:6,7,8,11,1,2,3,10,9,4,5,12,13,14,15,16,17/F:m/rA:31cCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;;;;s6;s6;s4s7;s5;s3s10;s1d2;s2s3;s4s10;s5s8s9;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s13;s14;/rC:-3.4259,.2127,0;-4.1361,-1.2454,0;-2.7073,-.4828,0;.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;-4.3093,-.2588,0;-3.1413,-1.384,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-3.3564,.7078,0;-4.4834,-1.6051,0;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;-.1728,.4692,0;-1.8106,.185,0;-1.635,-.7995,0;-2.9052,-1.8247,0;-.4327,-1.2564,0;
Duplicates	DB02414
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02414.sdf