CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195321 (2538022)

Formula C₁₉H₁₉N₅

MW 317.39

InChIKey WWCBRVQDHYFJEF-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.5649

PSA 69.62

MR 98.2354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.75674

PM7_Total_Energy_ev -3520.75067

PM7_Electronic_Energy_ev -28801.77902

PM7_Dipole_Debye 3.57192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 327.46

PM7_COSMO_Volue_cubic_ang 383.66

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.087479930489301

OPENEYE_Name 7-~{tert}-butyl-5-(4-isoquinolyl)pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc2c(c1)cncc2c3cn(c4c3c(ncn4)N)C(C)(C)C

Canonical_SMILES Nc1ncnc2c1c(cn2C(C)(C)C)c1cncc2c1cccc2

InChI 1/C19H19N5/c1-19(2,3)24-10-15(16-17(20)22-11-23-18(16)24)14-9-21-8-12-6-4-5-7-13(12)14/h4-11H,1-3H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C19H19N5/c1-19(2,3)24-10-15(16-17(20)22-11-23-18(16)24)14-9-21-8-12-6-4-5-7-13(12)14/h4-11H,1-3H3,(H2,20,22,23)

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,12,13,11,15,14,19,24,20,22,21,23/E:(1,2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s9;;d6s10;d7s11s12;d11;s11;;;;s16s17s18;d5s6;d8s14;s8d15;s7s14s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s24;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7803,-2.0925,0;4.7416,-3.6021,0;1.7414,1.0089,0;1.7371,0,0;3.4098,-2.1016,0;2.6039,-.5053,0;2.5983,-1.5053,0;3.0932,-3.0576,0;4.3935,-1.8923,0;.9016,-4.6636,0;2.2996,-4.4501,0;.6881,-3.2655,0;1.4939,-3.8578,0;3.4848,1.0014,0;3.7611,-3.8019,0;5.0578,-2.6473,0;2.0861,-3.0521,0;4.9436,-.231,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.614,2.0125,0;3.9121,-.2597,0;1.3056,-1.9353,0;5.0736,-3.976,0;1.3044,-4.9597,0;.4987,-4.3674,0;.6054,-5.0664,0;2.0034,-4.853,0;2.5957,-4.0472,0;2.7025,-4.7462,0;.9843,-2.8627,0;.392,-3.6684,0;.2852,-2.9694,0;5.4332,-.1298,0;4.6111,.1424,0;

Duplicates CHEMBL5195321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.sdf

Formula	C₁₉H₁₉N₅
MW	317.39
InChIKey	WWCBRVQDHYFJEF-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.5649
PSA	69.62
MR	98.2354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.75674
PM7_Total_Energy_ev	-3520.75067
PM7_Electronic_Energy_ev	-28801.77902
PM7_Dipole_Debye	3.57192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	327.46
PM7_COSMO_Volue_cubic_ang	383.66
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.087479930489301
OPENEYE_Name	7-~{tert}-butyl-5-(4-isoquinolyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc2c(c1)cncc2c3cn(c4c3c(ncn4)N)C(C)(C)C
Canonical_SMILES	Nc1ncnc2c1c(cn2C(C)(C)C)c1cncc2c1cccc2
InChI	1/C19H19N5/c1-19(2,3)24-10-15(16-17(20)22-11-23-18(16)24)14-9-21-8-12-6-4-5-7-13(12)14/h4-11H,1-3H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C19H19N5/c1-19(2,3)24-10-15(16-17(20)22-11-23-18(16)24)14-9-21-8-12-6-4-5-7-13(12)14/h4-11H,1-3H3,(H2,20,22,23)
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,12,13,11,15,14,19,24,20,22,21,23/E:(1,2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s9;;d6s10;d7s11s12;d11;s11;;;;s16s17s18;d5s6;d8s14;s8d15;s7s14s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s24;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7803,-2.0925,0;4.7416,-3.6021,0;1.7414,1.0089,0;1.7371,0,0;3.4098,-2.1016,0;2.6039,-.5053,0;2.5983,-1.5053,0;3.0932,-3.0576,0;4.3935,-1.8923,0;.9016,-4.6636,0;2.2996,-4.4501,0;.6881,-3.2655,0;1.4939,-3.8578,0;3.4848,1.0014,0;3.7611,-3.8019,0;5.0578,-2.6473,0;2.0861,-3.0521,0;4.9436,-.231,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.614,2.0125,0;3.9121,-.2597,0;1.3056,-1.9353,0;5.0736,-3.976,0;1.3044,-4.9597,0;.4987,-4.3674,0;.6054,-5.0664,0;2.0034,-4.853,0;2.5957,-4.0472,0;2.7025,-4.7462,0;.9843,-2.8627,0;.392,-3.6684,0;.2852,-2.9694,0;5.4332,-.1298,0;4.6111,.1424,0;
Duplicates	CHEMBL5195321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195321.sdf