CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190904 (2533168)

Formula C₁₉H₂₀N₄O₂

MW 336.39

InChIKey ILXVHUCIJXHLFY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.1879

PSA 107.16

MR 97.9903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.14442

PM7_Total_Energy_ev -3938.26575

PM7_Electronic_Energy_ev -31833.44086

PM7_Dipole_Debye 6.51026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 344.27

PM7_COSMO_Volue_cubic_ang 401.63

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.518288783935944

OPENEYE_Name 2-amino-5-cyclopropyl-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]pyridine-3-carboxamide

SMILES c1cc(c(c(c1C)n2c3c(cc(cn3)C4CC4)c(c2N)C(=O)N)C)O

Canonical_SMILES Oc1ccc(c(c1C)n1c(N)c(c2c1ncc(c2)C1CC1)C(=O)N)C

InChI 1/C19H20N4O2/c1-9-3-6-14(24)10(2)16(9)23-17(20)15(18(21)25)13-7-12(11-4-5-11)8-22-19(13)23/h3,6-8,11,24H,4-5,20H2,1-2H3,(H2,21,25)/f/h21H2

InChI_3D 1S/C19H20N4O2/c1-9-3-6-14(24)10(2)16(9)23-17(20)15(18(21)25)13-7-12(11-4-5-11)8-22-19(13)23/h3,6-8,11,24H,4-5,20H2,1-2H3,(H2,21,25)

AuxInfo 1/1/N:18,19,1,15,16,2,3,4,8,9,17,7,5,11,6,10,13,14,12,22,23,20,21,25,24/E:(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s3d4;s1;;d8s9;s2d9;s5;d6;s6;;s15;s7s15s16;s8;s9;s4d12;s10s12s13;s13;s14;d14;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s25;/rC:2.6395,-2.9602,0;3.6224,-3.1707,0;.868,1.5137,0;;1.736,1.0058,0;2.6938,1.3168,0;0,1.0058,0;2.3347,-2.0078,0;3.9857,-1.4741,0;3.0028,-1.2637,0;4.3005,-2.4287,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;-1.1788,2.8191,0;-2.1632,2.6429,0;-1.5181,1.8764,0;1.3568,-1.7984,0;4.6537,-.73,0;.868,-.4979,0;2.6938,-.3126,0;5.0358,.5023,0;2.3337,3.011,0;3.981,2.4757,0;5.2783,-2.6381,0;2.3038,-3.3308,0;3.7748,-3.6469,0;.868,2.0137,0;-.4327,-.2506,0;-1.1803,3.3191,0;-.6862,2.7339,0;-2.5958,2.3921,0;-2.3352,3.1124,0;-1.8386,1.4927,0;1.4615,-1.3095,0;1.2521,-2.2873,0;.8679,-1.6937,0;4.2817,-.396,0;5.0258,-1.064,0;4.9878,-.358,0;5.2858,.9353,0;5.2858,.0693,0;1.8447,2.9071,0;2.4883,3.4865,0;5.4321,-3.1138,0;

Duplicates CHEMBL5190904

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.sdf

Formula	C₁₉H₂₀N₄O₂
MW	336.39
InChIKey	ILXVHUCIJXHLFY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.1879
PSA	107.16
MR	97.9903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.14442
PM7_Total_Energy_ev	-3938.26575
PM7_Electronic_Energy_ev	-31833.44086
PM7_Dipole_Debye	6.51026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	344.27
PM7_COSMO_Volue_cubic_ang	401.63
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.518288783935944
OPENEYE_Name	2-amino-5-cyclopropyl-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1C)n2c3c(cc(cn3)C4CC4)c(c2N)C(=O)N)C)O
Canonical_SMILES	Oc1ccc(c(c1C)n1c(N)c(c2c1ncc(c2)C1CC1)C(=O)N)C
InChI	1/C19H20N4O2/c1-9-3-6-14(24)10(2)16(9)23-17(20)15(18(21)25)13-7-12(11-4-5-11)8-22-19(13)23/h3,6-8,11,24H,4-5,20H2,1-2H3,(H2,21,25)/f/h21H2
InChI_3D	1S/C19H20N4O2/c1-9-3-6-14(24)10(2)16(9)23-17(20)15(18(21)25)13-7-12(11-4-5-11)8-22-19(13)23/h3,6-8,11,24H,4-5,20H2,1-2H3,(H2,21,25)
AuxInfo	1/1/N:18,19,1,15,16,2,3,4,8,9,17,7,5,11,6,10,13,14,12,22,23,20,21,25,24/E:(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s3d4;s1;;d8s9;s2d9;s5;d6;s6;;s15;s7s15s16;s8;s9;s4d12;s10s12s13;s13;s14;d14;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s25;/rC:2.6395,-2.9602,0;3.6224,-3.1707,0;.868,1.5137,0;;1.736,1.0058,0;2.6938,1.3168,0;0,1.0058,0;2.3347,-2.0078,0;3.9857,-1.4741,0;3.0028,-1.2637,0;4.3005,-2.4287,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;-1.1788,2.8191,0;-2.1632,2.6429,0;-1.5181,1.8764,0;1.3568,-1.7984,0;4.6537,-.73,0;.868,-.4979,0;2.6938,-.3126,0;5.0358,.5023,0;2.3337,3.011,0;3.981,2.4757,0;5.2783,-2.6381,0;2.3038,-3.3308,0;3.7748,-3.6469,0;.868,2.0137,0;-.4327,-.2506,0;-1.1803,3.3191,0;-.6862,2.7339,0;-2.5958,2.3921,0;-2.3352,3.1124,0;-1.8386,1.4927,0;1.4615,-1.3095,0;1.2521,-2.2873,0;.8679,-1.6937,0;4.2817,-.396,0;5.0258,-1.064,0;4.9878,-.358,0;5.2858,.9353,0;5.2858,.0693,0;1.8447,2.9071,0;2.4883,3.4865,0;5.4321,-3.1138,0;
Duplicates	CHEMBL5190904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190904.sdf