CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198137 (2541044)

Formula C₁₈H₂₄N₄O₂

MW 328.41

InChIKey WCJXHJIBCQKVPO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.6151

PSA 67.23

MR 97.7247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.16606

PM7_Total_Energy_ev -3870.34375

PM7_Electronic_Energy_ev -29956.86426

PM7_Dipole_Debye 6.48387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 363.92

PM7_COSMO_Volue_cubic_ang 408.85

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.136460871379187

OPENEYE_Name ~{N}-isobutyl-2-isopropyl-1-oxo-3,4-dihydropyrazino[1,2-a]benzimidazole-8-carboxamide

SMILES c1cc2c(cc1C(=O)NCC(C)C)nc3n2CCN(C3=O)C(C)C

Canonical_SMILES CC(CNC(=O)c1ccc2c(c1)nc1n2CCN(C1=O)C(C)C)C

InChI 1/C18H24N4O2/c1-11(2)10-19-17(23)13-5-6-15-14(9-13)20-16-18(24)21(12(3)4)7-8-22(15)16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H24N4O2/c1-11(2)10-19-17(23)13-5-6-15-14(9-13)20-16-18(24)21(12(3)4)7-8-22(15)16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,23)

AuxInfo 1/1/N:12,13,14,15,1,2,11,10,3,16,17,18,4,5,6,7,9,8,22,19,21,20,24,23/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s4;;s10;;;;;;s12s13s16;s14s15;s5d7;s6s7s10;s8s11s18;s9s16;d8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:.3065,-.9587,0;1.2916,-1.175,0;.6786,.7423,0;;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;4.2719,.7349,0;-.9769,.2139,0;3.631,-1.1862,0;4.6229,-.9863,0;-3.4476,.6178,0;-4.2106,1.8086,0;7.6383,.5221,0;6.4591,1.3028,0;-2.2569,1.3808,0;-3.2337,1.5947,0;6.6583,.3228,0;2.4666,1.122,0;2.9631,-.4326,0;4.9434,-.0258,0;-1.28,1.1669,0;4.5871,1.6839,0;-1.6505,-.5251,0;-.0302,-1.3284,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-2.9592,.5109,0;-3.9361,.7248,0;-3.5546,.1294,0;-4.3175,1.3202,0;-4.1036,2.297,0;-4.699,1.9156,0;7.5387,1.012,0;7.7379,.0321,0;8.1283,.6217,0;5.9691,1.2032,0;6.9491,1.4024,0;6.3595,1.7928,0;-2.3638,.8923,0;-2.1499,1.8692,0;-3.1268,2.0831,0;6.7579,-.1671,0;-.9432,1.5364,0;

Duplicates CHEMBL5198137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.sdf

Formula	C₁₈H₂₄N₄O₂
MW	328.41
InChIKey	WCJXHJIBCQKVPO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.6151
PSA	67.23
MR	97.7247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.16606
PM7_Total_Energy_ev	-3870.34375
PM7_Electronic_Energy_ev	-29956.86426
PM7_Dipole_Debye	6.48387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	363.92
PM7_COSMO_Volue_cubic_ang	408.85
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.136460871379187
OPENEYE_Name	~{N}-isobutyl-2-isopropyl-1-oxo-3,4-dihydropyrazino[1,2-a]benzimidazole-8-carboxamide
SMILES	c1cc2c(cc1C(=O)NCC(C)C)nc3n2CCN(C3=O)C(C)C
Canonical_SMILES	CC(CNC(=O)c1ccc2c(c1)nc1n2CCN(C1=O)C(C)C)C
InChI	1/C18H24N4O2/c1-11(2)10-19-17(23)13-5-6-15-14(9-13)20-16-18(24)21(12(3)4)7-8-22(15)16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H24N4O2/c1-11(2)10-19-17(23)13-5-6-15-14(9-13)20-16-18(24)21(12(3)4)7-8-22(15)16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,23)
AuxInfo	1/1/N:12,13,14,15,1,2,11,10,3,16,17,18,4,5,6,7,9,8,22,19,21,20,24,23/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s4;;s10;;;;;;s12s13s16;s14s15;s5d7;s6s7s10;s8s11s18;s9s16;d8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:.3065,-.9587,0;1.2916,-1.175,0;.6786,.7423,0;;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;4.2719,.7349,0;-.9769,.2139,0;3.631,-1.1862,0;4.6229,-.9863,0;-3.4476,.6178,0;-4.2106,1.8086,0;7.6383,.5221,0;6.4591,1.3028,0;-2.2569,1.3808,0;-3.2337,1.5947,0;6.6583,.3228,0;2.4666,1.122,0;2.9631,-.4326,0;4.9434,-.0258,0;-1.28,1.1669,0;4.5871,1.6839,0;-1.6505,-.5251,0;-.0302,-1.3284,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-2.9592,.5109,0;-3.9361,.7248,0;-3.5546,.1294,0;-4.3175,1.3202,0;-4.1036,2.297,0;-4.699,1.9156,0;7.5387,1.012,0;7.7379,.0321,0;8.1283,.6217,0;5.9691,1.2032,0;6.9491,1.4024,0;6.3595,1.7928,0;-2.3638,.8923,0;-2.1499,1.8692,0;-3.1268,2.0831,0;6.7579,-.1671,0;-.9432,1.5364,0;
Duplicates	CHEMBL5198137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198137.sdf