CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194379 (2536989)

Formula C₁₉H₁₆N₄O

MW 316.36

InChIKey MXRVZQNPUCQSSX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.4353

PSA 65.96

MR 94.1974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.61623

PM7_Total_Energy_ev -3588.33464

PM7_Electronic_Energy_ev -26553.4494

PM7_Dipole_Debye 4.43987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 338.81

PM7_COSMO_Volue_cubic_ang 378.04

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.325945988023952

OPENEYE_Name 7-[(4-phenoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)Oc2ccc(cc2)Cn3ccc4c3ncnc4N

Canonical_SMILES Nc1ncnc2c1ccn2Cc1ccc(cc1)Oc1ccccc1

InChI 1/C19H16N4O/c20-18-17-10-11-23(19(17)22-13-21-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H16N4O/c20-18-17-10-11-23(19(17)22-13-21-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,20,21,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s10;s4d5;d6s7;s8d9;d13;s13;s14;d12s17;s12d18;s11s17s19;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:-.9683,-9.189,0;-1.28,-8.2388,0;.0093,-9.3999,0;1.5967,-3.7367,0;-.0534,-4.2727,0;-.6074,-7.4919,0;.6819,-8.6529,0;1.9073,-4.6927,0;.2572,-5.2288,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.6179,-3.5315,0;.377,-7.6951,0;1.2391,-5.4436,0;-.9578,-1.3181,0;-1.8258,.1969,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.5481,-6.3946,0;-1.3028,-9.5606,0;-1.7692,-8.1356,0;.1631,-9.8756,0;1.9308,-3.3646,0;-.5423,-4.168,0;-.7632,-7.0168,0;1.1707,-8.7583,0;2.3967,-4.7952,0;-.0785,-5.5993,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1666,-2.735,0;.7845,-2.426,0;-2.2588,1.4469,0;-1.3928,1.4469,0;

Duplicates CHEMBL5194379

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.sdf

Formula	C₁₉H₁₆N₄O
MW	316.36
InChIKey	MXRVZQNPUCQSSX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.4353
PSA	65.96
MR	94.1974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.61623
PM7_Total_Energy_ev	-3588.33464
PM7_Electronic_Energy_ev	-26553.4494
PM7_Dipole_Debye	4.43987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	338.81
PM7_COSMO_Volue_cubic_ang	378.04
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.325945988023952
OPENEYE_Name	7-[(4-phenoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)Oc2ccc(cc2)Cn3ccc4c3ncnc4N
Canonical_SMILES	Nc1ncnc2c1ccn2Cc1ccc(cc1)Oc1ccccc1
InChI	1/C19H16N4O/c20-18-17-10-11-23(19(17)22-13-21-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H16N4O/c20-18-17-10-11-23(19(17)22-13-21-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s10;s4d5;d6s7;s8d9;d13;s13;s14;d12s17;s12d18;s11s17s19;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:-.9683,-9.189,0;-1.28,-8.2388,0;.0093,-9.3999,0;1.5967,-3.7367,0;-.0534,-4.2727,0;-.6074,-7.4919,0;.6819,-8.6529,0;1.9073,-4.6927,0;.2572,-5.2288,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.6179,-3.5315,0;.377,-7.6951,0;1.2391,-5.4436,0;-.9578,-1.3181,0;-1.8258,.1969,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.5481,-6.3946,0;-1.3028,-9.5606,0;-1.7692,-8.1356,0;.1631,-9.8756,0;1.9308,-3.3646,0;-.5423,-4.168,0;-.7632,-7.0168,0;1.1707,-8.7583,0;2.3967,-4.7952,0;-.0785,-5.5993,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1666,-2.735,0;.7845,-2.426,0;-2.2588,1.4469,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5194379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194379.sdf