CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190885 (2533144)

Formula C₁₈H₂₂N₄O₂

MW 326.4

InChIKey SPPFYPPKKZZDMQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

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 2.22

logP 3.1054

PSA 69.04

MR 92.0782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.81851

PM7_Total_Energy_ev -3843.159

PM7_Electronic_Energy_ev -29764.53457

PM7_Dipole_Debye 0.85852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 351.97

PM7_COSMO_Volue_cubic_ang 386.79

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.7887325179145046

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

SMILES c1cc(n2c1-c3c(cnc(n3)NC4CCCC4)CC2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccc2n1CCc1c2nc(nc1)NC1CCCC1

InChI 1/C18H22N4O2/c1-2-24-17(23)15-8-7-14-16-12(9-10-22(14)15)11-19-18(21-16)20-13-5-3-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C18H22N4O2/c1-2-24-17(23)15-8-7-14-16-12(9-10-22(14)15)11-19-18(21-16)20-13-5-3-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:17,18,11,12,13,14,1,2,10,15,3,4,16,6,7,5,9,8,19,22,20,21,23,24/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;;s11;s11;s12;s10;s13s14;;s17;s3d8;d5s8;s6s7s15;s8s16;d9;s9s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;/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;5.2015,1.4663,0;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;5.2613,4.1114,0;5.5672,3.1593,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;5.5073,.5143,0;5.873,2.2073,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;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;4.7853,3.9585,0;5.7373,4.2644,0;5.1084,4.5875,0;6.0432,3.3123,0;5.0911,3.0064,0;-.8689,2.0031,0;

Duplicates CHEMBL5190885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.sdf

Formula	C₁₈H₂₂N₄O₂
MW	326.4
InChIKey	SPPFYPPKKZZDMQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
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	2.22
logP	3.1054
PSA	69.04
MR	92.0782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.81851
PM7_Total_Energy_ev	-3843.159
PM7_Electronic_Energy_ev	-29764.53457
PM7_Dipole_Debye	0.85852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	351.97
PM7_COSMO_Volue_cubic_ang	386.79
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.7887325179145046
OPENEYE_Name	ethyl 2-(cyclopentylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
SMILES	c1cc(n2c1-c3c(cnc(n3)NC4CCCC4)CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccc2n1CCc1c2nc(nc1)NC1CCCC1
InChI	1/C18H22N4O2/c1-2-24-17(23)15-8-7-14-16-12(9-10-22(14)15)11-19-18(21-16)20-13-5-3-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C18H22N4O2/c1-2-24-17(23)15-8-7-14-16-12(9-10-22(14)15)11-19-18(21-16)20-13-5-3-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:17,18,11,12,13,14,1,2,10,15,3,4,16,6,7,5,9,8,19,22,20,21,23,24/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;;s11;s11;s12;s10;s13s14;;s17;s3d8;d5s8;s6s7s15;s8s16;d9;s9s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;/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;5.2015,1.4663,0;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;5.2613,4.1114,0;5.5672,3.1593,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;5.5073,.5143,0;5.873,2.2073,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;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;4.7853,3.9585,0;5.7373,4.2644,0;5.1084,4.5875,0;6.0432,3.3123,0;5.0911,3.0064,0;-.8689,2.0031,0;
Duplicates	CHEMBL5190885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190885.sdf