CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193442 (2535940)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey AQDHNHGDQRUJBZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

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 3.25

logP 3.884

PSA 69.04

MR 101.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.26633

PM7_Total_Energy_ev -4143.37675

PM7_Electronic_Energy_ev -33994.69907

PM7_Dipole_Debye 0.61121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 385.35

PM7_COSMO_Volue_cubic_ang 427.94

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.77923149975333

OPENEYE_Name isopropyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate

SMILES c1cc(n2c1-c3c(cnc(n3)NC4CCCCC4)CC2)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1ccc2n1CCc1c2nc(nc1)NC1CCCCC1)C

InChI 1/C20H26N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H26N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:18,19,11,12,13,14,15,1,2,10,16,3,20,4,17,6,7,5,9,8,21,24,22,23,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;;s11;s11;s12;s13;s10;s14s15;;;s18s19;s3d8;d5s8;s6s7s16;s8s17;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;-4.3607,.971,0;-3.7208,1.7395,0;-4.0205,.0306,0;-2.7307,1.5659,0;-3.0304,-.143,0;3.4748,.0022,0;-2.3805,.6237,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;6.6061,2.0489,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;-4.7937,.721,0;-4.6828,1.3534,0;-4.1545,1.9883,0;-3.5507,2.2097,0;-4.0205,-.4694,0;-4.513,-.0557,0;-2.7321,2.0659,0;-2.2387,1.6551,0;-2.5981,-.3944,0;-3.2019,-.6127,0;3.9671,.0895,0;3.6457,-.4677,0;-2.0595,.2404,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-.8689,2.0031,0;

Duplicates CHEMBL5193442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	AQDHNHGDQRUJBZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
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	3.25
logP	3.884
PSA	69.04
MR	101.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.26633
PM7_Total_Energy_ev	-4143.37675
PM7_Electronic_Energy_ev	-33994.69907
PM7_Dipole_Debye	0.61121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	385.35
PM7_COSMO_Volue_cubic_ang	427.94
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.77923149975333
OPENEYE_Name	isopropyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
SMILES	c1cc(n2c1-c3c(cnc(n3)NC4CCCCC4)CC2)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccc2n1CCc1c2nc(nc1)NC1CCCCC1)C
InChI	1/C20H26N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H26N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:18,19,11,12,13,14,15,1,2,10,16,3,20,4,17,6,7,5,9,8,21,24,22,23,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;;s11;s11;s12;s13;s10;s14s15;;;s18s19;s3d8;d5s8;s6s7s16;s8s17;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;-4.3607,.971,0;-3.7208,1.7395,0;-4.0205,.0306,0;-2.7307,1.5659,0;-3.0304,-.143,0;3.4748,.0022,0;-2.3805,.6237,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;6.6061,2.0489,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;-4.7937,.721,0;-4.6828,1.3534,0;-4.1545,1.9883,0;-3.5507,2.2097,0;-4.0205,-.4694,0;-4.513,-.0557,0;-2.7321,2.0659,0;-2.2387,1.6551,0;-2.5981,-.3944,0;-3.2019,-.6127,0;3.9671,.0895,0;3.6457,-.4677,0;-2.0595,.2404,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-.8689,2.0031,0;
Duplicates	CHEMBL5193442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193442.sdf