CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103835 (3948)

Formula C₁₈H₁₉ClN₄O

MW 342.83

InChIKey KWZZRQDEJAQJKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

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 3.7

logP 3.6201

PSA 51.02

MR 96.367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.83368

PM7_Total_Energy_ev -3773.36275

PM7_Electronic_Energy_ev -30095.39784

PM7_Dipole_Debye 5.60925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 341.21

PM7_COSMO_Volue_cubic_ang 411.35

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 3.0109783176593523

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

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

Canonical_SMILES CCCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C

InChI 1/C18H19ClN4O/c1-3-11-22(2)16(24)12-23-17(13-6-8-14(19)9-7-13)21-15-5-4-10-20-18(15)23/h4-10H,3,11-12H2,1-2H3

InChI_3D 1S/C18H19ClN4O/c1-3-11-22(2)16(24)12-23-17(13-6-8-14(19)9-7-13)21-15-5-4-10-20-18(15)23/h4-10H,3,11-12H2,1-2H3

AuxInfo 1/0/N:14,15,17,1,4,2,3,5,6,7,18,16,8,10,9,13,12,11,24,19,20,22,21,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s14;s17;d7s11;s9d12;s11s12s16;s13s15s18;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/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;3.5695,-6.8169,0;1.6644,-3.7557,0;3.0028,-2.2695,0;3.2605,-5.8658,0;2.9515,-4.9147,0;.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;4.045,-6.6624,0;3.094,-6.9714,0;3.724,-7.2924,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.5272,-2.424,0;3.4783,-2.115,0;2.785,-6.0203,0;3.7361,-5.7113,0;3.4271,-4.7602,0;2.476,-5.0692,0;

Duplicates CHEMBL103835

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.sdf

Formula	C₁₈H₁₉ClN₄O
MW	342.83
InChIKey	KWZZRQDEJAQJKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
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	3.7
logP	3.6201
PSA	51.02
MR	96.367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.83368
PM7_Total_Energy_ev	-3773.36275
PM7_Electronic_Energy_ev	-30095.39784
PM7_Dipole_Debye	5.60925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	341.21
PM7_COSMO_Volue_cubic_ang	411.35
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	3.0109783176593523
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-methyl-~{N}-propyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)CCC
Canonical_SMILES	CCCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C
InChI	1/C18H19ClN4O/c1-3-11-22(2)16(24)12-23-17(13-6-8-14(19)9-7-13)21-15-5-4-10-20-18(15)23/h4-10H,3,11-12H2,1-2H3
InChI_3D	1S/C18H19ClN4O/c1-3-11-22(2)16(24)12-23-17(13-6-8-14(19)9-7-13)21-15-5-4-10-20-18(15)23/h4-10H,3,11-12H2,1-2H3
AuxInfo	1/0/N:14,15,17,1,4,2,3,5,6,7,18,16,8,10,9,13,12,11,24,19,20,22,21,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s14;s17;d7s11;s9d12;s11s12s16;s13s15s18;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/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;3.5695,-6.8169,0;1.6644,-3.7557,0;3.0028,-2.2695,0;3.2605,-5.8658,0;2.9515,-4.9147,0;.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;4.045,-6.6624,0;3.094,-6.9714,0;3.724,-7.2924,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.5272,-2.424,0;3.4783,-2.115,0;2.785,-6.0203,0;3.7361,-5.7113,0;3.4271,-4.7602,0;2.476,-5.0692,0;
Duplicates	CHEMBL103835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103835.sdf