CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187570 (2529491)

Formula C₁₉H₂₁N₇O₂

MW 379.42

InChIKey LNXWYCTZHCGSBJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 2.124

PSA 97.54

MR 106.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.02187

PM7_Total_Energy_ev -4509.25384

PM7_Electronic_Energy_ev -38013.44521

PM7_Dipole_Debye 7.74524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 375.73

PM7_COSMO_Volue_cubic_ang 434.54

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.1481328529685215

OPENEYE_Name 5-ethyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[pyrrolo[3,2-d]pyrimidine-7,4'-tetrahydropyran]-6-one

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)C5(C(=O)N2CC)CCOCC5

Canonical_SMILES CCN1c2cnc(nc2C2(C1=O)CCOCC2)Nc1cn2ncnc2cc1C

InChI 1/C19H21N7O2/c1-3-25-14-9-20-18(23-13-10-26-15(8-12(13)2)21-11-22-26)24-16(14)19(17(25)27)4-6-28-7-5-19/h8-11H,3-7H2,1-2H3,(H,20,23,24)/f/h23H

InChI_3D 1S/C19H21N7O2/c1-3-25-14-9-20-18(23-13-10-26-15(8-12(13)2)21-11-22-26)24-16(14)19(17(25)27)4-6-28-7-5-19/h8-11H,3-7H2,1-2H3,(H,20,23,24)

AuxInfo 1/1/N:18,17,19,12,13,14,15,7,1,8,2,9,10,3,5,4,11,6,16,20,21,22,26,23,25,24,27,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s4s11s12s13;s9;;s18;s1d6;s2d5;d2;d4s6;s5s8s22;s3s11s19;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s26;/rC:.0042,-4.0058,0;3.2858,-.5036,0;-.8611,-4.507,0;-1.7278,-4.0082,0;1.736,0,0;-.8639,-2.507,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;-2.062,-5.5914,0;-2.7804,-3.7278,0;-3.1381,-5.4225,0;-3.7588,-3.5212,0;-4.1166,-5.2159,0;-2.47,-4.6784,0;-.8675,.4975,0;.2727,-6.9699,0;-.3975,-6.2277,0;.0028,-3.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7292,-3.0082,0;1.736,-1.0071,0;-1.0677,-5.4854,0;-.8653,-1.507,0;-2.5608,-6.4581,0;-4.4269,-4.2653,0;.4376,-4.2552,0;3.7858,-.5036,0;.868,1.0079,0;.8677,-2.0037,0;-2.7636,-3.2281,0;-2.2854,-3.6575,0;-2.7137,-5.6868,0;-3.3248,-5.8863,0;-4.1832,-3.2569,0;-3.5722,-3.0574,0;-4.1333,-5.7157,0;-4.6116,-5.2862,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.6438,-6.6348,0;-.0984,-7.3049,0;.6078,-7.341,0;-.7686,-6.5627,0;-.0264,-5.8926,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5187570

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.sdf

Formula	C₁₉H₂₁N₇O₂
MW	379.42
InChIKey	LNXWYCTZHCGSBJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	2.124
PSA	97.54
MR	106.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.02187
PM7_Total_Energy_ev	-4509.25384
PM7_Electronic_Energy_ev	-38013.44521
PM7_Dipole_Debye	7.74524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	375.73
PM7_COSMO_Volue_cubic_ang	434.54
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.1481328529685215
OPENEYE_Name	5-ethyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[pyrrolo[3,2-d]pyrimidine-7,4'-tetrahydropyran]-6-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)C5(C(=O)N2CC)CCOCC5
Canonical_SMILES	CCN1c2cnc(nc2C2(C1=O)CCOCC2)Nc1cn2ncnc2cc1C
InChI	1/C19H21N7O2/c1-3-25-14-9-20-18(23-13-10-26-15(8-12(13)2)21-11-22-26)24-16(14)19(17(25)27)4-6-28-7-5-19/h8-11H,3-7H2,1-2H3,(H,20,23,24)/f/h23H
InChI_3D	1S/C19H21N7O2/c1-3-25-14-9-20-18(23-13-10-26-15(8-12(13)2)21-11-22-26)24-16(14)19(17(25)27)4-6-28-7-5-19/h8-11H,3-7H2,1-2H3,(H,20,23,24)
AuxInfo	1/1/N:18,17,19,12,13,14,15,7,1,8,2,9,10,3,5,4,11,6,16,20,21,22,26,23,25,24,27,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s4s11s12s13;s9;;s18;s1d6;s2d5;d2;d4s6;s5s8s22;s3s11s19;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s26;/rC:.0042,-4.0058,0;3.2858,-.5036,0;-.8611,-4.507,0;-1.7278,-4.0082,0;1.736,0,0;-.8639,-2.507,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;-2.062,-5.5914,0;-2.7804,-3.7278,0;-3.1381,-5.4225,0;-3.7588,-3.5212,0;-4.1166,-5.2159,0;-2.47,-4.6784,0;-.8675,.4975,0;.2727,-6.9699,0;-.3975,-6.2277,0;.0028,-3.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7292,-3.0082,0;1.736,-1.0071,0;-1.0677,-5.4854,0;-.8653,-1.507,0;-2.5608,-6.4581,0;-4.4269,-4.2653,0;.4376,-4.2552,0;3.7858,-.5036,0;.868,1.0079,0;.8677,-2.0037,0;-2.7636,-3.2281,0;-2.2854,-3.6575,0;-2.7137,-5.6868,0;-3.3248,-5.8863,0;-4.1832,-3.2569,0;-3.5722,-3.0574,0;-4.1333,-5.7157,0;-4.6116,-5.2862,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.6438,-6.6348,0;-.0984,-7.3049,0;.6078,-7.341,0;-.7686,-6.5627,0;-.0264,-5.8926,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5187570
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187570.sdf