CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101065 (1134)

Formula C₁₈H₁₇ClN₄O₃

MW 372.81

InChIKey WVEPMNJDWGTRCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.7652

PSA 77.32

MR 98.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.35764

PM7_Total_Energy_ev -4336.78645

PM7_Electronic_Energy_ev -33345.40616

PM7_Dipole_Debye 7.35888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 378.96

PM7_COSMO_Volue_cubic_ang 421.21

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 3.1010841420118345

OPENEYE_Name [2-(4-chlorophenyl)-3-[2-(dimethylamino)-2-oxo-ethyl]imidazo[4,5-b]pyridin-5-yl] acetate

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

Canonical_SMILES CC(=O)Oc1ccc2c(n1)n(CC(=O)N(C)C)c(n2)c1ccc(cc1)Cl

InChI 1/C18H17ClN4O3/c1-11(24)26-15-9-8-14-18(21-15)23(10-16(25)22(2)3)17(20-14)12-4-6-13(19)7-5-12/h4-9H,10H2,1-3H3

InChI_3D 1S/C18H17ClN4O3/c1-11(24)26-15-9-8-14-18(21-15)23(10-16(25)22(2)3)17(20-14)12-4-6-13(19)7-5-12/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,4,5,3,6,18,14,7,9,8,11,13,12,10,26,19,20,22,21,24,23,25/E:(2,3)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;s14;;;s13;s8d12;s10d11;s10s12s18;s13s16s17;d13;d14;s11s14;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;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;;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;-1.732,-1.0082,0;-2.5974,-1.5094,0;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;-1.7335,-.0082,0;-.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;-2.3468,-1.9421,0;-2.848,-1.0768,0;-3.03,-1.76,0;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;

Duplicates CHEMBL101065

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.sdf

Formula	C₁₈H₁₇ClN₄O₃
MW	372.81
InChIKey	WVEPMNJDWGTRCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.7652
PSA	77.32
MR	98.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.35764
PM7_Total_Energy_ev	-4336.78645
PM7_Electronic_Energy_ev	-33345.40616
PM7_Dipole_Debye	7.35888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	378.96
PM7_COSMO_Volue_cubic_ang	421.21
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	3.1010841420118345
OPENEYE_Name	[2-(4-chlorophenyl)-3-[2-(dimethylamino)-2-oxo-ethyl]imidazo[4,5-b]pyridin-5-yl] acetate
SMILES	c1cc(ccc1c2nc3ccc(nc3n2CC(=O)N(C)C)OC(=O)C)Cl
Canonical_SMILES	CC(=O)Oc1ccc2c(n1)n(CC(=O)N(C)C)c(n2)c1ccc(cc1)Cl
InChI	1/C18H17ClN4O3/c1-11(24)26-15-9-8-14-18(21-15)23(10-16(25)22(2)3)17(20-14)12-4-6-13(19)7-5-12/h4-9H,10H2,1-3H3
InChI_3D	1S/C18H17ClN4O3/c1-11(24)26-15-9-8-14-18(21-15)23(10-16(25)22(2)3)17(20-14)12-4-6-13(19)7-5-12/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,4,5,3,6,18,14,7,9,8,11,13,12,10,26,19,20,22,21,24,23,25/E:(2,3)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;s14;;;s13;s8d12;s10d11;s10s12s18;s13s16s17;d13;d14;s11s14;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;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;;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;-1.732,-1.0082,0;-2.5974,-1.5094,0;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;-1.7335,-.0082,0;-.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;-2.3468,-1.9421,0;-2.848,-1.0768,0;-3.03,-1.76,0;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;
Duplicates	CHEMBL101065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101065.sdf