CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103453_t0 (3552)

Formula C₁₆H₁₅ClN₄O₂

MW 330.77

InChIKey IJYBYRAICQVVJO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.5455

PSA 71.25

MR 88.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.34275

PM7_Total_Energy_ev -3768.70524

PM7_Electronic_Energy_ev -27606.78755

PM7_Dipole_Debye 4.89614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 334.35

PM7_COSMO_Volue_cubic_ang 373.9

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.996160019221528

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

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

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nc(cc2)O

InChI 1/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)/f/h22H

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

AuxInfo 1/1/N:14,15,1,2,4,5,3,6,16,7,9,8,11,13,12,10,23,17,18,20,19,22,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;;s13;s8d12;s10d11;s10s12s16;s13s14s15;d13;s11;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.3117,-3.2205,0;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;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;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;-.8646,-2.007,0;

Duplicates CHEMBL103453_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.sdf

Formula	C₁₆H₁₅ClN₄O₂
MW	330.77
InChIKey	IJYBYRAICQVVJO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.5455
PSA	71.25
MR	88.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.34275
PM7_Total_Energy_ev	-3768.70524
PM7_Electronic_Energy_ev	-27606.78755
PM7_Dipole_Debye	4.89614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	334.35
PM7_COSMO_Volue_cubic_ang	373.9
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.996160019221528
OPENEYE_Name	2-[2-(4-chlorophenyl)-5-hydroxy-imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1c2nc3ccc(nc3n2CC(=O)N(C)C)O)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nc(cc2)O
InChI	1/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)/f/h22H
InChI_3D	1S/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)
AuxInfo	1/1/N:14,15,1,2,4,5,3,6,16,7,9,8,11,13,12,10,23,17,18,20,19,22,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;;s13;s8d12;s10d11;s10s12s16;s13s14s15;d13;s11;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.3117,-3.2205,0;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;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;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;-.8646,-2.007,0;
Duplicates	CHEMBL103453_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t0.sdf