CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101115 (1185)

Formula C₁₈H₁₇ClN₄O

MW 340.81

InChIKey SMYJDJDOJMORKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

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 3.22

logP 3.312

PSA 51.02

MR 98.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.85809

PM7_Total_Energy_ev -3746.19746

PM7_Electronic_Energy_ev -29518.9276

PM7_Dipole_Debye 5.18722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 332.01

PM7_COSMO_Volue_cubic_ang 398.75

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.9707910477835346

OPENEYE_Name 2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-pyrrolidin-1-yl-ethanone

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N4CCCC4

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1CC(=O)N1CCCC1)nccc2

InChI 1/C18H17ClN4O/c19-14-7-5-13(6-8-14)17-21-15-4-3-9-20-18(15)23(17)12-16(24)22-10-1-2-11-22/h3-9H,1-2,10-12H2

InChI_3D 1S/C18H17ClN4O/c19-14-7-5-13(6-8-14)17-21-15-4-3-9-20-18(15)23(17)12-16(24)22-10-1-2-11-22/h3-9H,1-2,10-12H2

AuxInfo 1/0/N:14,15,1,4,2,3,5,6,7,16,17,18,8,10,9,13,12,11,24,19,20,22,21,23/E:(1,2)(5,6)(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s14;s14;s15;s13;d7s11;s9d12;s11s12s18;s13s16s17;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;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;1.9847,-5.4461,0;1.2395,-4.7771,0;2.8486,-4.9426,0;1.6433,-3.8605,0;3.0028,-2.2695,0;.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;1.614,-5.7815,0;2.2799,-5.8497,0;.8057,-4.5284,0;.9465,-5.1823,0;3.053,-5.3989,0;3.3242,-4.7881,0;1.746,-3.3712,0;1.1673,-3.7075,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL101115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.sdf

Formula	C₁₈H₁₇ClN₄O
MW	340.81
InChIKey	SMYJDJDOJMORKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
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	3.22
logP	3.312
PSA	51.02
MR	98.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.85809
PM7_Total_Energy_ev	-3746.19746
PM7_Electronic_Energy_ev	-29518.9276
PM7_Dipole_Debye	5.18722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	332.01
PM7_COSMO_Volue_cubic_ang	398.75
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.9707910477835346
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-pyrrolidin-1-yl-ethanone
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N4CCCC4
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1CC(=O)N1CCCC1)nccc2
InChI	1/C18H17ClN4O/c19-14-7-5-13(6-8-14)17-21-15-4-3-9-20-18(15)23(17)12-16(24)22-10-1-2-11-22/h3-9H,1-2,10-12H2
InChI_3D	1S/C18H17ClN4O/c19-14-7-5-13(6-8-14)17-21-15-4-3-9-20-18(15)23(17)12-16(24)22-10-1-2-11-22/h3-9H,1-2,10-12H2
AuxInfo	1/0/N:14,15,1,4,2,3,5,6,7,16,17,18,8,10,9,13,12,11,24,19,20,22,21,23/E:(1,2)(5,6)(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s14;s14;s15;s13;d7s11;s9d12;s11s12s18;s13s16s17;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;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;1.9847,-5.4461,0;1.2395,-4.7771,0;2.8486,-4.9426,0;1.6433,-3.8605,0;3.0028,-2.2695,0;.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;1.614,-5.7815,0;2.2799,-5.8497,0;.8057,-4.5284,0;.9465,-5.1823,0;3.053,-5.3989,0;3.3242,-4.7881,0;1.746,-3.3712,0;1.1673,-3.7075,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL101115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101115.sdf