CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196713 (2539529)

Formula C₁₆H₁₅ClN₄O₂

MW 330.77

InChIKey QDLIHXNMTGWVGE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

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 1.89

logP 3.9639

PSA 107.16

MR 90.5343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.61358

PM7_Total_Energy_ev -3769.92969

PM7_Electronic_Energy_ev -28362.68156

PM7_Dipole_Debye 9.02157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 315.24

PM7_COSMO_Volue_cubic_ang 366.88

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.7505139747712093

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

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

Canonical_SMILES Clc1cnc2c(c1)c(C(=O)N)c(n2c1c(C)ccc(c1C)O)N

InChI 1/C16H15ClN4O2/c1-7-3-4-11(22)8(2)13(7)21-14(18)12(15(19)23)10-5-9(17)6-20-16(10)21/h3-6,22H,18H2,1-2H3,(H2,19,23)/f/h19H2

InChI_3D 1S/C16H15ClN4O2/c1-7-3-4-11(22)8(2)13(7)21-14(18)12(15(19)23)10-5-9(17)6-20-16(10)21/h3-6,22H,18H2,1-2H3,(H2,19,23)

AuxInfo 1/1/N:15,16,1,2,3,4,7,8,11,5,10,6,9,13,14,12,23,19,20,17,18,22,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1;;d7s8;s2d8;s3d4;s5;d6;s6;s7;s8;s4d12;s9s12s13;s13;s14;d14;s10;s11;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s22;/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;2.3347,-2.0078,0;3.9857,-1.4741,0;3.0028,-1.2637,0;4.3005,-2.4287,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;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;-.8675,1.5033,0;2.3038,-3.3308,0;3.7748,-3.6469,0;.868,2.0137,0;-.4327,-.2506,0;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 CHEMBL5196713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.sdf

Formula	C₁₆H₁₅ClN₄O₂
MW	330.77
InChIKey	QDLIHXNMTGWVGE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
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	1.89
logP	3.9639
PSA	107.16
MR	90.5343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.61358
PM7_Total_Energy_ev	-3769.92969
PM7_Electronic_Energy_ev	-28362.68156
PM7_Dipole_Debye	9.02157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	315.24
PM7_COSMO_Volue_cubic_ang	366.88
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.7505139747712093
OPENEYE_Name	2-amino-5-chloro-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1C)n2c3c(cc(cn3)Cl)c(c2N)C(=O)N)C)O
Canonical_SMILES	Clc1cnc2c(c1)c(C(=O)N)c(n2c1c(C)ccc(c1C)O)N
InChI	1/C16H15ClN4O2/c1-7-3-4-11(22)8(2)13(7)21-14(18)12(15(19)23)10-5-9(17)6-20-16(10)21/h3-6,22H,18H2,1-2H3,(H2,19,23)/f/h19H2
InChI_3D	1S/C16H15ClN4O2/c1-7-3-4-11(22)8(2)13(7)21-14(18)12(15(19)23)10-5-9(17)6-20-16(10)21/h3-6,22H,18H2,1-2H3,(H2,19,23)
AuxInfo	1/1/N:15,16,1,2,3,4,7,8,11,5,10,6,9,13,14,12,23,19,20,17,18,22,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1;;d7s8;s2d8;s3d4;s5;d6;s6;s7;s8;s4d12;s9s12s13;s13;s14;d14;s10;s11;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s22;/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;2.3347,-2.0078,0;3.9857,-1.4741,0;3.0028,-1.2637,0;4.3005,-2.4287,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;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;-.8675,1.5033,0;2.3038,-3.3308,0;3.7748,-3.6469,0;.868,2.0137,0;-.4327,-.2506,0;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	CHEMBL5196713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196713.sdf