CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102711 (2835)

Formula C₁₈H₁₇ClN₂O₃

MW 344.8

InChIKey IRQPAIWSZFBTMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.59338

PSA 77.5

MR 95.2584

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.84478

PM7_Total_Energy_ev -3963.29883

PM7_Electronic_Energy_ev -30043.10041

PM7_Dipole_Debye 5.04172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 342.02

PM7_COSMO_Volue_cubic_ang 413.12

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.023664967709257

OPENEYE_Name (~{E})-3-(3-amino-4-chloro-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)N)Cl)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)N)Cl)/c1cc(OC)c(c(c1)OC)OC

InChI 1/C18H17ClN2O3/c1-22-16-8-12(9-17(23-2)18(16)24-3)13(10-20)6-11-4-5-14(19)15(21)7-11/h4-9H,21H2,1-3H3

InChI_3D 1S/C18H17ClN2O3/c1-22-16-8-12(9-17(23-2)18(16)24-3)13(10-20)6-11-4-5-14(19)15(21)7-11/h4-9H,21H2,1-3H3/b13-6-

AuxInfo 1/0/N:16,17,18,2,3,14,4,5,6,1,7,8,15,13,9,10,11,12,24,19,20,21,22,23/E:(1,2)(8,9)(16,17)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s5;d6;d10s11;s3d9;s7;s1s8w14;;;;t1;s9;s10s16;s11s17;s12s18;s13;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.0015,-2.9975,0;-1.7335,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;.0015,-4.0027,0;-1.7335,-4.0027,0;-.866,-4.5104,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;1.7335,-3.9976,0;-2.604,-5.5001,0;0,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;.869,-4.5001,0;-2.601,-4.5001,0;-.866,-5.5104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.4341,-2.7469,0;-2.1662,-2.7469,0;.433,-1.25,0;1.4822,-3.5653,0;1.9848,-4.4299,0;2.1658,-3.7463,0;-2.104,-5.5016,0;-3.104,-5.4987,0;-2.6054,-6.0001,0;-.25,-6.4434,0;.25,-5.5774,0;.433,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL102711;CHEMBL543392_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.sdf

Formula	C₁₈H₁₇ClN₂O₃
MW	344.8
InChIKey	IRQPAIWSZFBTMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.59338
PSA	77.5
MR	95.2584
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.84478
PM7_Total_Energy_ev	-3963.29883
PM7_Electronic_Energy_ev	-30043.10041
PM7_Dipole_Debye	5.04172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	342.02
PM7_COSMO_Volue_cubic_ang	413.12
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.023664967709257
OPENEYE_Name	(~{E})-3-(3-amino-4-chloro-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)N)Cl)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)N)Cl)/c1cc(OC)c(c(c1)OC)OC
InChI	1/C18H17ClN2O3/c1-22-16-8-12(9-17(23-2)18(16)24-3)13(10-20)6-11-4-5-14(19)15(21)7-11/h4-9H,21H2,1-3H3
InChI_3D	1S/C18H17ClN2O3/c1-22-16-8-12(9-17(23-2)18(16)24-3)13(10-20)6-11-4-5-14(19)15(21)7-11/h4-9H,21H2,1-3H3/b13-6-
AuxInfo	1/0/N:16,17,18,2,3,14,4,5,6,1,7,8,15,13,9,10,11,12,24,19,20,21,22,23/E:(1,2)(8,9)(16,17)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s5;d6;d10s11;s3d9;s7;s1s8w14;;;;t1;s9;s10s16;s11s17;s12s18;s13;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.0015,-2.9975,0;-1.7335,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;.0015,-4.0027,0;-1.7335,-4.0027,0;-.866,-4.5104,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;1.7335,-3.9976,0;-2.604,-5.5001,0;0,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;.869,-4.5001,0;-2.601,-4.5001,0;-.866,-5.5104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.4341,-2.7469,0;-2.1662,-2.7469,0;.433,-1.25,0;1.4822,-3.5653,0;1.9848,-4.4299,0;2.1658,-3.7463,0;-2.104,-5.5016,0;-3.104,-5.4987,0;-2.6054,-6.0001,0;-.25,-6.4434,0;.25,-5.5774,0;.433,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL102711;CHEMBL543392_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102711.sdf