CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07248 (6652)

Formula C₂₀H₁₉N₅O₃

MW 377.4

InChIKey YENZSPIOXMNEFF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.6579

PSA 83.32

MR 105.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.41804

PM7_Total_Energy_ev -4526.65907

PM7_Electronic_Energy_ev -36969.56327

PM7_Dipole_Debye 4.61787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 375.74

PM7_COSMO_Volue_cubic_ang 438.93

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.7827234905274634

OPENEYE_Name 7-(2-pyridyl)-~{N}-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccnc(c1)n2ccc3c2nc(nc3)Nc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC

InChI 1/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

AuxInfo 1/1/N:18,19,20,1,2,3,4,7,9,5,6,8,10,11,12,13,16,14,15,17,21,22,25,23,24,26,27,28/E:(1,2)(10,11)(15,16)(26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4;s4d8;d5s6;s5;d6;d12s13;s10;d3;;;;;d7s16;s8d17;d15s17;s9s15s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:1.6018,-3.7377,0;.937,-4.4847,0;1.2928,-2.7866,0;;-5.2897,-1.823,0;-4.4243,-.3192,0;-.0468,-4.2786,0;-1.8258,.1969,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-6.161,-1.3216,0;-5.2956,.1822,0;-6.1683,-.3165,0;-.9578,-1.3181,0;.309,-2.5805,0;-2.6938,-1.3168,0;-7.0205,-2.8253,0;-6.1593,1.6835,0;-7.9004,-.3189,0;-.3658,-3.3254,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-7.0248,-1.8254,0;-5.294,1.1822,0;-7.035,.1823,0;2.0912,-3.8402,0;1.0936,-4.9596,0;1.6268,-2.4146,0;.1545,.4755,0;-5.2883,-2.323,0;-3.9913,-.0692,0;-.3792,-4.6521,0;-1.8258,.6969,0;1.092,-.8146,0;-6.5205,-2.8232,0;-7.5205,-2.8275,0;-7.0183,-3.3253,0;-5.9086,2.1161,0;-6.41,1.2509,0;-6.5919,1.9342,0;-7.6498,-.7516,0;-8.151,.1138,0;-8.333,-.5695,0;-3.5584,-2.318,0;

Duplicates DB07248

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.sdf

Formula	C₂₀H₁₉N₅O₃
MW	377.4
InChIKey	YENZSPIOXMNEFF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.6579
PSA	83.32
MR	105.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.41804
PM7_Total_Energy_ev	-4526.65907
PM7_Electronic_Energy_ev	-36969.56327
PM7_Dipole_Debye	4.61787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	375.74
PM7_COSMO_Volue_cubic_ang	438.93
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.7827234905274634
OPENEYE_Name	7-(2-pyridyl)-~{N}-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccnc(c1)n2ccc3c2nc(nc3)Nc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC
InChI	1/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
AuxInfo	1/1/N:18,19,20,1,2,3,4,7,9,5,6,8,10,11,12,13,16,14,15,17,21,22,25,23,24,26,27,28/E:(1,2)(10,11)(15,16)(26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4;s4d8;d5s6;s5;d6;d12s13;s10;d3;;;;;d7s16;s8d17;d15s17;s9s15s16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:1.6018,-3.7377,0;.937,-4.4847,0;1.2928,-2.7866,0;;-5.2897,-1.823,0;-4.4243,-.3192,0;-.0468,-4.2786,0;-1.8258,.1969,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-6.161,-1.3216,0;-5.2956,.1822,0;-6.1683,-.3165,0;-.9578,-1.3181,0;.309,-2.5805,0;-2.6938,-1.3168,0;-7.0205,-2.8253,0;-6.1593,1.6835,0;-7.9004,-.3189,0;-.3658,-3.3254,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-7.0248,-1.8254,0;-5.294,1.1822,0;-7.035,.1823,0;2.0912,-3.8402,0;1.0936,-4.9596,0;1.6268,-2.4146,0;.1545,.4755,0;-5.2883,-2.323,0;-3.9913,-.0692,0;-.3792,-4.6521,0;-1.8258,.6969,0;1.092,-.8146,0;-6.5205,-2.8232,0;-7.5205,-2.8275,0;-7.0183,-3.3253,0;-5.9086,2.1161,0;-6.41,1.2509,0;-6.5919,1.9342,0;-7.6498,-.7516,0;-8.151,.1138,0;-8.333,-.5695,0;-3.5584,-2.318,0;
Duplicates	DB07248
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07248.sdf