CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100866 (907)

Formula C₁₇H₁₈N₄O₂

MW 310.35

InChIKey PMUYTXQITCLPTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.1951

PSA 60.25

MR 88.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.10048

PM7_Total_Energy_ev -3664.82988

PM7_Electronic_Energy_ev -27575.1007

PM7_Dipole_Debye 6.07501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 334.45

PM7_COSMO_Volue_cubic_ang 370.76

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.652571277097078

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

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)OC)CC(=O)N(C)C

Canonical_SMILES COc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2

InChI 1/C17H18N4O2/c1-20(2)15(22)11-21-16(12-6-8-13(23-3)9-7-12)19-14-5-4-10-18-17(14)21/h4-10H,11H2,1-3H3

InChI_3D 1S/C17H18N4O2/c1-20(2)15(22)11-21-16(12-6-8-13(23-3)9-7-12)19-14-5-4-10-18-17(14)21/h4-10H,11H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,4,2,3,5,6,7,17,8,10,9,13,12,11,18,19,21,20,22,23/E:(1,2)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;d7s11;s9d12;s11s12s17;s13s14s15;d13;s10s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;7.7962,.3627,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;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;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL100866

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.sdf

Formula	C₁₇H₁₈N₄O₂
MW	310.35
InChIKey	PMUYTXQITCLPTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.1951
PSA	60.25
MR	88.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.10048
PM7_Total_Energy_ev	-3664.82988
PM7_Electronic_Energy_ev	-27575.1007
PM7_Dipole_Debye	6.07501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	334.45
PM7_COSMO_Volue_cubic_ang	370.76
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.652571277097078
OPENEYE_Name	2-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)OC)CC(=O)N(C)C
Canonical_SMILES	COc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2
InChI	1/C17H18N4O2/c1-20(2)15(22)11-21-16(12-6-8-13(23-3)9-7-12)19-14-5-4-10-18-17(14)21/h4-10H,11H2,1-3H3
InChI_3D	1S/C17H18N4O2/c1-20(2)15(22)11-21-16(12-6-8-13(23-3)9-7-12)19-14-5-4-10-18-17(14)21/h4-10H,11H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,4,2,3,5,6,7,17,8,10,9,13,12,11,18,19,21,20,22,23/E:(1,2)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;d7s11;s9d12;s11s12s17;s13s14s15;d13;s10s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;7.7962,.3627,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;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;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL100866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100866.sdf