CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103198_t0 (3306)

Formula C₁₆H₁₅ClN₄O₂

MW 330.77

InChIKey OGXAQGGGYODFNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

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 3.09

logP 0.9815

PSA 59.38

MR 99.9115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.16829

PM7_Total_Energy_ev -3767.00359

PM7_Electronic_Energy_ev -27963.39918

PM7_Dipole_Debye 4.99346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 328.64

PM7_COSMO_Volue_cubic_ang 373

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.9774719908913467

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

SMILES c1cc2c(n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)C)[n+](c1)[O-]

Canonical_SMILES ON1CCCC2C1N(CC(=O)N(C)C)C(=N2)c1ccc(cc1)Cl

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

InChI_3D 1S/C16H21ClN4O2/c1-19(2)14(22)10-20-15(11-5-7-12(17)8-6-11)18-13-4-3-9-21(23)16(13)20/h5-8,13,16,23H,3-4,9-10H2,1-2H3

AuxInfo 1/0/N:14,15,1,4,2,3,5,6,7,16,8,10,9,13,12,11,23,17,20,18,19,22,21/E:(1,2)(5,6)(7,8)/CRV:21.5/rA:38nCCCCCCCCCCCCCCCCNNN+NO-OClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s9d12;s11s12s16;d7s11;s13s14s15;s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;0,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;6.2962,.5024,0;1.736,1.0058,0;3.2858,.5022,0;3.3119,3.2189,0;2.9518,4.9131,0;1.6646,3.7542,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,1.5137,0;2.6428,3.9621,0;.868,2.5137,0;4.2901,3.4268,0;7.2962,.5024,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4337,1.2545,0;3.4274,4.7586,0;2.4763,5.0676,0;3.1064,5.3886,0;1.5607,4.2433,0;1.7686,3.2651,0;1.1756,3.6502,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates CHEMBL103198_t0;CHEMBL103198_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.sdf

Formula	C₁₆H₁₅ClN₄O₂
MW	330.77
InChIKey	OGXAQGGGYODFNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
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	3.09
logP	0.9815
PSA	59.38
MR	99.9115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.16829
PM7_Total_Energy_ev	-3767.00359
PM7_Electronic_Energy_ev	-27963.39918
PM7_Dipole_Debye	4.99346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	328.64
PM7_COSMO_Volue_cubic_ang	373
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.9774719908913467
OPENEYE_Name	2-[2-(4-chlorophenyl)-4-oxido-imidazo[4,5-b]pyridin-4-ium-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)C)[n+](c1)[O-]
Canonical_SMILES	ON1CCCC2C1N(CC(=O)N(C)C)C(=N2)c1ccc(cc1)Cl
InChI	1/C16H15ClN4O2/c1-19(2)14(22)10-20-15(11-5-7-12(17)8-6-11)18-13-4-3-9-21(23)16(13)20/h3-9H,10H2,1-2H3
InChI_3D	1S/C16H21ClN4O2/c1-19(2)14(22)10-20-15(11-5-7-12(17)8-6-11)18-13-4-3-9-21(23)16(13)20/h5-8,13,16,23H,3-4,9-10H2,1-2H3
AuxInfo	1/0/N:14,15,1,4,2,3,5,6,7,16,8,10,9,13,12,11,23,17,20,18,19,22,21/E:(1,2)(5,6)(7,8)/CRV:21.5/rA:38nCCCCCCCCCCCCCCCCNNN+NO-OClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s9d12;s11s12s16;d7s11;s13s14s15;s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;0,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;6.2962,.5024,0;1.736,1.0058,0;3.2858,.5022,0;3.3119,3.2189,0;2.9518,4.9131,0;1.6646,3.7542,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,1.5137,0;2.6428,3.9621,0;.868,2.5137,0;4.2901,3.4268,0;7.2962,.5024,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4337,1.2545,0;3.4274,4.7586,0;2.4763,5.0676,0;3.1064,5.3886,0;1.5607,4.2433,0;1.7686,3.2651,0;1.1756,3.6502,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	CHEMBL103198_t0;CHEMBL103198_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103198_t0.sdf