CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186454 (2528307)

Formula C₁₅H₁₈N₄

MW 254.33

InChIKey ZYUIDIUQCNDDDT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.13

logP 2.9287

PSA 42.74

MR 75.9917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.84693

PM7_Total_Energy_ev -2829.72191

PM7_Electronic_Energy_ev -20657.31884

PM7_Dipole_Debye 1.8701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 282.21

PM7_COSMO_Volue_cubic_ang 310.55

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.407585863149018

OPENEYE_Name ~{N}-cyclopentyl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine

SMILES c1cc-2n(c1)CCc3c2nc(nc3)NC4CCCC4

Canonical_SMILES C1CCC(C1)Nc1ncc2c(n1)c1cccn1CC2

InChI 1/C15H18N4/c1-2-5-12(4-1)17-15-16-10-11-7-9-19-8-3-6-13(19)14(11)18-15/h3,6,8,10,12H,1-2,4-5,7,9H2,(H,16,17,18)/f/h17H

InChI_3D 1S/C15H18N4/c1-2-5-12(4-1)17-15-16-10-11-7-9-19-8-3-6-13(19)14(11)18-15/h3,6,8,10,12H,1-2,4-5,7,9H2,(H,16,17,18)

AuxInfo 1/1/N:10,11,1,12,13,2,9,4,14,3,5,15,7,6,8,16,19,17,18/E:(1,2)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;d2s6;;s5;;s10;s10;s11;s9;s12s13;s3d8;d6s8;s4s7s14;s8s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:3.817,2.5999,0;2.814,2.4976,0;.8679,-.4978,0;4.224,1.6775,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;0,1.0056,0;2.6038,-.4989,0;-3.7836,1.4288,0;-3.9906,.4487,0;-2.788,1.5369,0;-3.1191,-.0507,0;3.4748,.0022,0;-2.3805,.6237,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;4.0684,3.0321,0;2.4806,2.8702,0;.8677,-.9978,0;4.7127,1.5719,0;2.925,-.8821,0;2.2825,-.882,0;-4.2809,1.48,0;-3.7849,1.9287,0;-4.1928,-.0085,0;-4.4664,.6024,0;-2.8933,2.0257,0;-2.3128,1.6923,0;-2.7457,-.3832,0;-3.4112,-.4565,0;3.9671,.0895,0;3.6457,-.4677,0;-2.0846,.2207,0;-.8689,2.0031,0;

Duplicates CHEMBL5186454

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.sdf

Formula	C₁₅H₁₈N₄
MW	254.33
InChIKey	ZYUIDIUQCNDDDT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.13
logP	2.9287
PSA	42.74
MR	75.9917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.84693
PM7_Total_Energy_ev	-2829.72191
PM7_Electronic_Energy_ev	-20657.31884
PM7_Dipole_Debye	1.8701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	282.21
PM7_COSMO_Volue_cubic_ang	310.55
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.407585863149018
OPENEYE_Name	~{N}-cyclopentyl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
SMILES	c1cc-2n(c1)CCc3c2nc(nc3)NC4CCCC4
Canonical_SMILES	C1CCC(C1)Nc1ncc2c(n1)c1cccn1CC2
InChI	1/C15H18N4/c1-2-5-12(4-1)17-15-16-10-11-7-9-19-8-3-6-13(19)14(11)18-15/h3,6,8,10,12H,1-2,4-5,7,9H2,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H18N4/c1-2-5-12(4-1)17-15-16-10-11-7-9-19-8-3-6-13(19)14(11)18-15/h3,6,8,10,12H,1-2,4-5,7,9H2,(H,16,17,18)
AuxInfo	1/1/N:10,11,1,12,13,2,9,4,14,3,5,15,7,6,8,16,19,17,18/E:(1,2)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;d2s6;;s5;;s10;s10;s11;s9;s12s13;s3d8;d6s8;s4s7s14;s8s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:3.817,2.5999,0;2.814,2.4976,0;.8679,-.4978,0;4.224,1.6775,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;0,1.0056,0;2.6038,-.4989,0;-3.7836,1.4288,0;-3.9906,.4487,0;-2.788,1.5369,0;-3.1191,-.0507,0;3.4748,.0022,0;-2.3805,.6237,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;4.0684,3.0321,0;2.4806,2.8702,0;.8677,-.9978,0;4.7127,1.5719,0;2.925,-.8821,0;2.2825,-.882,0;-4.2809,1.48,0;-3.7849,1.9287,0;-4.1928,-.0085,0;-4.4664,.6024,0;-2.8933,2.0257,0;-2.3128,1.6923,0;-2.7457,-.3832,0;-3.4112,-.4565,0;3.9671,.0895,0;3.6457,-.4677,0;-2.0846,.2207,0;-.8689,2.0031,0;
Duplicates	CHEMBL5186454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186454.sdf