CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195485 (2538208)

Formula C₁₅H₁₇N₅O

MW 283.33

InChIKey PMLYRXIJQLEBJU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.1074

PSA 84.14

MR 82.3756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.04414

PM7_Total_Energy_ev -3297.15047

PM7_Electronic_Energy_ev -23574.17733

PM7_Dipole_Debye 6.25285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 310.05

PM7_COSMO_Volue_cubic_ang 332.78

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.973361164989696

OPENEYE_Name 4-[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]-6-methyl-pyrimidine-2-carbohydrazide

SMILES c1ccc2c(c1)CCN(C2)c3cc(nc(n3)C(=O)NN)C

Canonical_SMILES NNC(=O)c1nc(cc(n1)C)N1CCc2c(C1)cccc2

InChI 1/C15H17N5O/c1-10-8-13(18-14(17-10)15(21)19-16)20-7-6-11-4-2-3-5-12(11)9-20/h2-5,8H,6-7,9,16H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C15H17N5O/c1-10-8-13(18-14(17-10)15(21)19-16)20-7-6-11-4-2-3-5-12(11)9-20/h2-5,8H,6-7,9,16H2,1H3,(H,19,21)

AuxInfo 1/1/N:15,1,2,3,4,12,14,5,13,8,6,7,9,10,11,19,16,17,20,18,21/F:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s10;s6;s7;s12;s8;s8d10;d9s10;s9s13s14;;s11s19;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.356,2.4968,0;1.7371,0,0;1.7414,1.0089,0;5.2292,2.9947,0;4.3535,1.4968,0;6.0885,1.4877,0;6.9504,.9806,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2316,3.9947,0;6.0997,2.4926,0;5.2154,.9898,0;3.4848,1.0014,0;7.8041,-.5265,0;6.9422,-.0194,0;7.8205,1.4734,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.924,2.7485,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.7316,3.9959,0;5.7316,3.9934,0;5.2328,4.4947,0;7.8,-1.0265,0;8.2391,-.2801,0;6.5071,-.2658,0;

Duplicates CHEMBL5195485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.sdf

Formula	C₁₅H₁₇N₅O
MW	283.33
InChIKey	PMLYRXIJQLEBJU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.1074
PSA	84.14
MR	82.3756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.04414
PM7_Total_Energy_ev	-3297.15047
PM7_Electronic_Energy_ev	-23574.17733
PM7_Dipole_Debye	6.25285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	310.05
PM7_COSMO_Volue_cubic_ang	332.78
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.973361164989696
OPENEYE_Name	4-[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]-6-methyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc2c(c1)CCN(C2)c3cc(nc(n3)C(=O)NN)C
Canonical_SMILES	NNC(=O)c1nc(cc(n1)C)N1CCc2c(C1)cccc2
InChI	1/C15H17N5O/c1-10-8-13(18-14(17-10)15(21)19-16)20-7-6-11-4-2-3-5-12(11)9-20/h2-5,8H,6-7,9,16H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C15H17N5O/c1-10-8-13(18-14(17-10)15(21)19-16)20-7-6-11-4-2-3-5-12(11)9-20/h2-5,8H,6-7,9,16H2,1H3,(H,19,21)
AuxInfo	1/1/N:15,1,2,3,4,12,14,5,13,8,6,7,9,10,11,19,16,17,20,18,21/F:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s10;s6;s7;s12;s8;s8d10;d9s10;s9s13s14;;s11s19;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.356,2.4968,0;1.7371,0,0;1.7414,1.0089,0;5.2292,2.9947,0;4.3535,1.4968,0;6.0885,1.4877,0;6.9504,.9806,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2316,3.9947,0;6.0997,2.4926,0;5.2154,.9898,0;3.4848,1.0014,0;7.8041,-.5265,0;6.9422,-.0194,0;7.8205,1.4734,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.924,2.7485,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.7316,3.9959,0;5.7316,3.9934,0;5.2328,4.4947,0;7.8,-1.0265,0;8.2391,-.2801,0;6.5071,-.2658,0;
Duplicates	CHEMBL5195485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195485.sdf