CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102485_m2 (2631)

Formula C₁₈H₁₆ClN₄O₃

MW 371.8

InChIKey WQNBXYDPWXPEPI-WAZAYIFSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.1236

PSA 97.11

MR 98.0445

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.0922

PM7_Total_Energy_ev -4326.013

PM7_Electronic_Energy_ev -33555.52557

PM7_Dipole_Debye 15.90341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.225

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 354.35

PM7_COSMO_Volue_cubic_ang 423.25

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 5.225

PM7_Energy_Gap_ev 6.364

PM7_Global_Hardness_ev 3.182

PM7_Global_Softness_ev 0.3142677561282212

PM7_Chemical_Potential_ev -2.043

PM7_Electronigativity_ev 2.043

PM7_Back_Donation_Energy_ev -0.7955

PM7_Electrophilicity_ev 0.6558530798240101

OPENEYE_Name 4-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]amino]butanoate

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCCCC(=O)[O-]

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

InChI 1/C18H17ClN4O3/c19-13-7-5-12(6-8-13)17-22-14-3-1-10-21-18(14)23(17)11-15(24)20-9-2-4-16(25)26/h1,3,5-8,10H,2,4,9,11H2,(H,20,24)(H,25,26)/p-1/fC18H16ClN4O3/h20H/q-1

InChI_3D 1S/C18H17ClN4O3/c19-13-7-5-12(6-8-13)17-22-14-3-1-10-21-18(14)23(17)11-15(24)20-9-2-4-16(25)26/h1,3,5-8,10H,2,4,9,11H2,(H,20,24)(H,25,26)

AuxInfo 1/1/N:1,17,4,16,2,3,5,6,18,7,15,8,10,9,13,14,12,11,26,22,19,20,21,24,23,25/E:(5,6)(7,8)(25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNO-OOClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;s16;s17;d7s11;s9d12;s11s12s15;s13s18;s14;d13;d14;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;5.5258,-7.2328,0;3.0028,-2.2695,0;5.2168,-6.2817,0;4.9078,-5.3306,0;4.5988,-4.3796,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;6.5039,-7.4407,0;2.6426,-3.9637,0;4.8566,-7.9759,0;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;2.5272,-2.424,0;3.4783,-2.115,0;4.7413,-6.4362,0;5.6923,-6.1272,0;4.4323,-5.4851,0;5.3834,-5.1762,0;4.1233,-4.5341,0;5.0744,-4.2251,0;4.6245,-3.0569,0;

Duplicates CHEMBL102485_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.sdf

Formula	C₁₈H₁₆ClN₄O₃
MW	371.8
InChIKey	WQNBXYDPWXPEPI-WAZAYIFSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.1236
PSA	97.11
MR	98.0445
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.0922
PM7_Total_Energy_ev	-4326.013
PM7_Electronic_Energy_ev	-33555.52557
PM7_Dipole_Debye	15.90341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.225
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	354.35
PM7_COSMO_Volue_cubic_ang	423.25
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	5.225
PM7_Energy_Gap_ev	6.364
PM7_Global_Hardness_ev	3.182
PM7_Global_Softness_ev	0.3142677561282212
PM7_Chemical_Potential_ev	-2.043
PM7_Electronigativity_ev	2.043
PM7_Back_Donation_Energy_ev	-0.7955
PM7_Electrophilicity_ev	0.6558530798240101
OPENEYE_Name	4-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]amino]butanoate
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCCCC(=O)[O-]
Canonical_SMILES	O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)NCCCC(=O)O
InChI	1/C18H17ClN4O3/c19-13-7-5-12(6-8-13)17-22-14-3-1-10-21-18(14)23(17)11-15(24)20-9-2-4-16(25)26/h1,3,5-8,10H,2,4,9,11H2,(H,20,24)(H,25,26)/p-1/fC18H16ClN4O3/h20H/q-1
InChI_3D	1S/C18H17ClN4O3/c19-13-7-5-12(6-8-13)17-22-14-3-1-10-21-18(14)23(17)11-15(24)20-9-2-4-16(25)26/h1,3,5-8,10H,2,4,9,11H2,(H,20,24)(H,25,26)
AuxInfo	1/1/N:1,17,4,16,2,3,5,6,18,7,15,8,10,9,13,14,12,11,26,22,19,20,21,24,23,25/E:(5,6)(7,8)(25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNO-OOClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;s16;s17;d7s11;s9d12;s11s12s15;s13s18;s14;d13;d14;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;5.5258,-7.2328,0;3.0028,-2.2695,0;5.2168,-6.2817,0;4.9078,-5.3306,0;4.5988,-4.3796,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;6.5039,-7.4407,0;2.6426,-3.9637,0;4.8566,-7.9759,0;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;2.5272,-2.424,0;3.4783,-2.115,0;4.7413,-6.4362,0;5.6923,-6.1272,0;4.4323,-5.4851,0;5.3834,-5.1762,0;4.1233,-4.5341,0;5.0744,-4.2251,0;4.6245,-3.0569,0;
Duplicates	CHEMBL102485_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102485_m2.sdf