CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187466 (2529388)

Formula C₂₃H₁₉N₅O

MW 381.44

InChIKey YXIOXKFXWBWEEG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

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 3.66

logP 4.6044

PSA 68.62

MR 112.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.34799

PM7_Total_Energy_ev -4305.06185

PM7_Electronic_Energy_ev -33379.91425

PM7_Dipole_Debye 3.13171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 412.86

PM7_COSMO_Volue_cubic_ang 453.42

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.818280661296609

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c(ncnc4[nH]3)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C23H19N5O/c1-28-13-18(12-26-28)22-20-11-21(27-23(20)25-15-24-22)17-7-9-19(10-8-17)29-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,24,25,27)/f/h27H

InChI_3D 1S/C23H19N5O/c1-28-13-18(12-26-28)22-20-11-21(27-23(20)25-15-24-22)17-7-9-19(10-8-17)29-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,24,25,27)

AuxInfo 1/1/N:22,1,2,3,6,7,4,5,8,9,10,11,12,23,13,17,15,16,18,14,20,19,21,25,26,24,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;;s10;s4d5;s11d12;d6s7;s8d9;d14s16;d10s15;s14;;s17;d11;d13s19;s13d21;s20s21;s12s22s24;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;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;;-1.0176,1.7857,0;-2.6353,1.7866,0;-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;-2.9147,3.5485,0;5.1024,.0517,0;-1.3222,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.3268,2.7395,0;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;-.5423,1.6304,0;-3.1108,1.6322,0;-3.1265,-1.5674,0;-2.5102,3.8424,0;-3.3191,3.2546,0;-3.2086,3.953,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;

Duplicates CHEMBL5187466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.sdf

Formula	C₂₃H₁₉N₅O
MW	381.44
InChIKey	YXIOXKFXWBWEEG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
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	3.66
logP	4.6044
PSA	68.62
MR	112.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.34799
PM7_Total_Energy_ev	-4305.06185
PM7_Electronic_Energy_ev	-33379.91425
PM7_Dipole_Debye	3.13171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	412.86
PM7_COSMO_Volue_cubic_ang	453.42
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.818280661296609
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-(1-methylpyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c(ncnc4[nH]3)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C23H19N5O/c1-28-13-18(12-26-28)22-20-11-21(27-23(20)25-15-24-22)17-7-9-19(10-8-17)29-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,24,25,27)/f/h27H
InChI_3D	1S/C23H19N5O/c1-28-13-18(12-26-28)22-20-11-21(27-23(20)25-15-24-22)17-7-9-19(10-8-17)29-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,24,25,27)
AuxInfo	1/1/N:22,1,2,3,6,7,4,5,8,9,10,11,12,23,13,17,15,16,18,14,20,19,21,25,26,24,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;;s10;s4d5;s11d12;d6s7;s8d9;d14s16;d10s15;s14;;s17;d11;d13s19;s13d21;s20s21;s12s22s24;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;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;;-1.0176,1.7857,0;-2.6353,1.7866,0;-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;-2.9147,3.5485,0;5.1024,.0517,0;-1.3222,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.3268,2.7395,0;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;-.5423,1.6304,0;-3.1108,1.6322,0;-3.1265,-1.5674,0;-2.5102,3.8424,0;-3.3191,3.2546,0;-3.2086,3.953,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;
Duplicates	CHEMBL5187466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187466.sdf