CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101129 (1204)

Formula C₁₇H₁₇ClN₄O

MW 328.8

InChIKey SGKJQWRYHLONGG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6688

PSA 59.81

MR 91.4657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.42932

PM7_Total_Energy_ev -3623.69848

PM7_Electronic_Energy_ev -27790.01338

PM7_Dipole_Debye 4.73056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 325.55

PM7_COSMO_Volue_cubic_ang 389.36

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 3.0301409735728178

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

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCCC

Canonical_SMILES CCCNC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl

InChI 1/C17H17ClN4O/c1-2-9-19-15(23)11-22-16(12-5-7-13(18)8-6-12)21-14-4-3-10-20-17(14)22/h3-8,10H,2,9,11H2,1H3,(H,19,23)/f/h19H

InChI_3D 1S/C17H17ClN4O/c1-2-9-19-15(23)11-22-16(12-5-7-13(18)8-6-12)21-14-4-3-10-20-17(14)22/h3-8,10H,2,9,11H2,1H3,(H,19,23)

AuxInfo 1/1/N:14,16,1,4,2,3,5,6,17,7,15,8,10,9,13,12,11,23,21,18,19,20,22/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;s16;d7s11;s9d12;s11s12s15;s13s17;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/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;5.2168,-6.2817,0;3.0028,-2.2695,0;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;2.6426,-3.9637,0;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;5.6923,-6.1272,0;4.7413,-6.4362,0;5.3713,-6.7573,0;2.5272,-2.424,0;3.4783,-2.115,0;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 CHEMBL101129

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.sdf

Formula	C₁₇H₁₇ClN₄O
MW	328.8
InChIKey	SGKJQWRYHLONGG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6688
PSA	59.81
MR	91.4657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.42932
PM7_Total_Energy_ev	-3623.69848
PM7_Electronic_Energy_ev	-27790.01338
PM7_Dipole_Debye	4.73056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	325.55
PM7_COSMO_Volue_cubic_ang	389.36
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	3.0301409735728178
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-propyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCCC
Canonical_SMILES	CCCNC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl
InChI	1/C17H17ClN4O/c1-2-9-19-15(23)11-22-16(12-5-7-13(18)8-6-12)21-14-4-3-10-20-17(14)22/h3-8,10H,2,9,11H2,1H3,(H,19,23)/f/h19H
InChI_3D	1S/C17H17ClN4O/c1-2-9-19-15(23)11-22-16(12-5-7-13(18)8-6-12)21-14-4-3-10-20-17(14)22/h3-8,10H,2,9,11H2,1H3,(H,19,23)
AuxInfo	1/1/N:14,16,1,4,2,3,5,6,17,7,15,8,10,9,13,12,11,23,21,18,19,20,22/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;s16;d7s11;s9d12;s11s12s15;s13s17;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/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;5.2168,-6.2817,0;3.0028,-2.2695,0;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;2.6426,-3.9637,0;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;5.6923,-6.1272,0;4.7413,-6.4362,0;5.3713,-6.7573,0;2.5272,-2.424,0;3.4783,-2.115,0;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	CHEMBL101129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101129.sdf