CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101304 (1390)

Formula C₁₇H₁₇ClN₄O

MW 328.8

InChIKey WWGZKSUTVBDCEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.1483

PSA 51.02

MR 91.719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.65212

PM7_Total_Energy_ev -3623.49066

PM7_Electronic_Energy_ev -27420.4895

PM7_Dipole_Debye 6.32941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 382.13

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.995509135817165

OPENEYE_Name 2-[5-chloro-2-(p-tolyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1c2nc3ccc(nc3n2CC(=O)N(C)C)Cl)C

Canonical_SMILES Cc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nc(cc2)Cl

InChI 1/C17H17ClN4O/c1-11-4-6-12(7-5-11)16-19-13-8-9-14(18)20-17(13)22(16)10-15(23)21(2)3/h4-9H,10H2,1-3H3

InChI_3D 1S/C17H17ClN4O/c1-11-4-6-12(7-5-11)16-19-13-8-9-14(18)20-17(13)22(16)10-15(23)21(2)3/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:14,15,16,3,4,1,2,5,6,17,8,7,9,11,13,12,10,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;d9;s6;s7;;s8;;;s13;s9d12;s10d11;s10s12s17;s13s15s16;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.3117,-3.2205,0;7.2962,-.5034,0;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL101304

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.sdf

Formula	C₁₇H₁₇ClN₄O
MW	328.8
InChIKey	WWGZKSUTVBDCEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.1483
PSA	51.02
MR	91.719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.65212
PM7_Total_Energy_ev	-3623.49066
PM7_Electronic_Energy_ev	-27420.4895
PM7_Dipole_Debye	6.32941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	382.13
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.995509135817165
OPENEYE_Name	2-[5-chloro-2-(p-tolyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1c2nc3ccc(nc3n2CC(=O)N(C)C)Cl)C
Canonical_SMILES	Cc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nc(cc2)Cl
InChI	1/C17H17ClN4O/c1-11-4-6-12(7-5-11)16-19-13-8-9-14(18)20-17(13)22(16)10-15(23)21(2)3/h4-9H,10H2,1-3H3
InChI_3D	1S/C17H17ClN4O/c1-11-4-6-12(7-5-11)16-19-13-8-9-14(18)20-17(13)22(16)10-15(23)21(2)3/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:14,15,16,3,4,1,2,5,6,17,8,7,9,11,13,12,10,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;d9;s6;s7;;s8;;;s13;s9d12;s10d11;s10s12s17;s13s15s16;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.3117,-3.2205,0;7.2962,-.5034,0;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL101304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101304.sdf