CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198086 (2541000)

Formula C₂₂H₁₇N₅O

MW 367.41

InChIKey NYDBNERAFLSYLG-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.594

PSA 79.48

MR 107.885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.20238

PM7_Total_Energy_ev -4155.33072

PM7_Electronic_Energy_ev -31422.3404

PM7_Dipole_Debye 3.25011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 392.43

PM7_COSMO_Volue_cubic_ang 430.53

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.934477509100364

OPENEYE_Name 6-(4-benzyloxyphenyl)-4-(1~{H}-pyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c(ncnc4[nH]3)c5cn[nH]c5

Canonical_SMILES c1ccc(cc1)COc1ccc(cc1)c1cc2c([nH]1)ncnc2c1c[nH]nc1

InChI 1/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)/f/h25,27H

InChI_3D 1S/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,22,13,17,15,16,18,14,20,19,21,24,25,23,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(25,26)/F:1,2,3,6,7,4,5,8,9,10,12,11,22,13,17,15,16,18,14,20,19,21,24,25,26,23,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;;s10;s4d5;s11d12;d6s7;s8d9;d14s16;d10s15;s14;s17;d11;d13s19;s13d21;s12s23;s20s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s26;s27;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0895,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0947,.053,0;3.0948,-1.682,0;;-2.634,1.7857,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;-1.8258,1.1969,0;5.6023,.9177,0;3.6024,-.8144,0;-1.8258,.1969,0;.592,-.8146,0;-.9578,-1.3181,0;5.1024,.0517,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.3248,2.7395,0;0,-1.6294,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1093,1.6304,0;-.5408,1.6322,0;-3.1265,-1.5674,0;5.5354,-.1983,0;4.6693,.3017,0;-1.0309,3.144,0;.1545,-2.1049,0;

Duplicates CHEMBL5198086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.sdf

Formula	C₂₂H₁₇N₅O
MW	367.41
InChIKey	NYDBNERAFLSYLG-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.594
PSA	79.48
MR	107.885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.20238
PM7_Total_Energy_ev	-4155.33072
PM7_Electronic_Energy_ev	-31422.3404
PM7_Dipole_Debye	3.25011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	392.43
PM7_COSMO_Volue_cubic_ang	430.53
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.934477509100364
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-(1~{H}-pyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c(ncnc4[nH]3)c5cn[nH]c5
Canonical_SMILES	c1ccc(cc1)COc1ccc(cc1)c1cc2c([nH]1)ncnc2c1c[nH]nc1
InChI	1/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)/f/h25,27H
InChI_3D	1S/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,22,13,17,15,16,18,14,20,19,21,24,25,23,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(25,26)/F:1,2,3,6,7,4,5,8,9,10,12,11,22,13,17,15,16,18,14,20,19,21,24,25,26,23,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;;s10;s4d5;s11d12;d6s7;s8d9;d14s16;d10s15;s14;s17;d11;d13s19;s13d21;s12s23;s20s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s26;s27;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0895,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0947,.053,0;3.0948,-1.682,0;;-2.634,1.7857,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;-1.8258,1.1969,0;5.6023,.9177,0;3.6024,-.8144,0;-1.8258,.1969,0;.592,-.8146,0;-.9578,-1.3181,0;5.1024,.0517,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.3248,2.7395,0;0,-1.6294,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1093,1.6304,0;-.5408,1.6322,0;-3.1265,-1.5674,0;5.5354,-.1983,0;4.6693,.3017,0;-1.0309,3.144,0;.1545,-2.1049,0;
Duplicates	CHEMBL5198086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198086.sdf