CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194657 (2537289)

Formula C₁₉H₁₆N₄O

MW 316.36

InChIKey HBZKDONZQAXICP-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 2

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 4.1629

PSA 65.96

MR 94.2484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.47754

PM7_Total_Energy_ev -3588.25066

PM7_Electronic_Energy_ev -25748.76692

PM7_Dipole_Debye 4.36712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 344.02

PM7_COSMO_Volue_cubic_ang 373.29

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.4173380507091755

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

SMILES c1ccc(cc1)COc2ccc(cc2)n3ccc4c3ncnc4N

Canonical_SMILES Nc1ncnc2c1ccn2c1ccc(cc1)OCc1ccccc1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s10;d4s5;s6d7;s8d9;d13;s13;s14;d12s17;s12d18;s11s15s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:5.1618,-6.2776,0;4.4948,-7.0227,0;4.8556,-5.3256,0;3.5116,-6.8136,0;3.8724,-5.1165,0;1.2877,-2.7856,0;-.3624,-3.3217,0;1.5983,-3.7416,0;-.0518,-4.2777,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;3.1954,-5.8595,0;.309,-2.5805,0;.9301,-4.4925,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.2172,-5.6515,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.2391,-5.4436,0;5.6509,-6.3816,0;4.65,-7.498,0;5.1907,-4.9545,0;3.1781,-7.1862,0;3.7193,-4.6406,0;1.6218,-2.4136,0;-.8513,-3.217,0;2.0877,-3.8442,0;-.3875,-4.6482,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.1133,-6.1406,0;2.3212,-5.1625,0;-2.2588,1.4469,0;-1.3928,1.4469,0;

Duplicates CHEMBL5194657

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.sdf

Formula	C₁₉H₁₆N₄O
MW	316.36
InChIKey	HBZKDONZQAXICP-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	2
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	4.1629
PSA	65.96
MR	94.2484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.47754
PM7_Total_Energy_ev	-3588.25066
PM7_Electronic_Energy_ev	-25748.76692
PM7_Dipole_Debye	4.36712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	344.02
PM7_COSMO_Volue_cubic_ang	373.29
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.4173380507091755
OPENEYE_Name	7-(4-benzyloxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)COc2ccc(cc2)n3ccc4c3ncnc4N
Canonical_SMILES	Nc1ncnc2c1ccn2c1ccc(cc1)OCc1ccccc1
InChI	1/C19H16N4O/c20-18-17-10-11-23(19(17)22-13-21-18)15-6-8-16(9-7-15)24-12-14-4-2-1-3-5-14/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)15-6-8-16(9-7-15)24-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s10;d4s5;s6d7;s8d9;d13;s13;s14;d12s17;s12d18;s11s15s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:5.1618,-6.2776,0;4.4948,-7.0227,0;4.8556,-5.3256,0;3.5116,-6.8136,0;3.8724,-5.1165,0;1.2877,-2.7856,0;-.3624,-3.3217,0;1.5983,-3.7416,0;-.0518,-4.2777,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;3.1954,-5.8595,0;.309,-2.5805,0;.9301,-4.4925,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.2172,-5.6515,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.2391,-5.4436,0;5.6509,-6.3816,0;4.65,-7.498,0;5.1907,-4.9545,0;3.1781,-7.1862,0;3.7193,-4.6406,0;1.6218,-2.4136,0;-.8513,-3.217,0;2.0877,-3.8442,0;-.3875,-4.6482,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.1133,-6.1406,0;2.3212,-5.1625,0;-2.2588,1.4469,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5194657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194657.sdf