CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188412 (2530388)

Formula C₁₇H₁₆ClNO₂

MW 301.77

InChIKey RNFPBRHMGNSMCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.0248

PSA 29.54

MR 86.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.43905

PM7_Total_Energy_ev -3346.69981

PM7_Electronic_Energy_ev -22330.53589

PM7_Dipole_Debye 2.41382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 331.83

PM7_COSMO_Volue_cubic_ang 358.81

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 3.044221650809977

OPENEYE_Name (~{E})-3-(4-chlorophenyl)-~{N}-(3-methoxyphenyl)-~{N}-methyl-prop-2-enamide

SMILES c1cc(cc(c1)OC)N(C(=O)C=Cc2ccc(cc2)Cl)C

Canonical_SMILES COc1cccc(c1)N(C(=O)/C=C/c1ccc(cc1)Cl)C

InChI 1/C17H16ClNO2/c1-19(15-4-3-5-16(12-15)21-2)17(20)11-8-13-6-9-14(18)10-7-13/h3-12H,1-2H3

InChI_3D 1S/C17H16ClNO2/c1-19(15-4-3-5-16(12-15)21-2)17(20)11-8-13-6-9-14(18)10-7-13/h3-12H,1-2H3/b11-8+

AuxInfo 1/0/N:16,17,1,4,5,2,3,13,6,7,14,8,9,12,10,11,15,21,18,19,20/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s9;w13;s14;;;s10s15s16;d15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;;-.8675,1.5027,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;5.1969,-.0088,0;.8675,.4975,0;0,2.0104,0;6.9365,-1.0165,0;4.3316,.4925,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;7.8018,-1.5178,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;0,-.5,0;-1.3012,1.7514,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;4.3323,.9925,0;3.4641,-.5063,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates CHEMBL5188412;CHEMBL5205542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.sdf

Formula	C₁₇H₁₆ClNO₂
MW	301.77
InChIKey	RNFPBRHMGNSMCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.0248
PSA	29.54
MR	86.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.43905
PM7_Total_Energy_ev	-3346.69981
PM7_Electronic_Energy_ev	-22330.53589
PM7_Dipole_Debye	2.41382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	331.83
PM7_COSMO_Volue_cubic_ang	358.81
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	3.044221650809977
OPENEYE_Name	(~{E})-3-(4-chlorophenyl)-~{N}-(3-methoxyphenyl)-~{N}-methyl-prop-2-enamide
SMILES	c1cc(cc(c1)OC)N(C(=O)C=Cc2ccc(cc2)Cl)C
Canonical_SMILES	COc1cccc(c1)N(C(=O)/C=C/c1ccc(cc1)Cl)C
InChI	1/C17H16ClNO2/c1-19(15-4-3-5-16(12-15)21-2)17(20)11-8-13-6-9-14(18)10-7-13/h3-12H,1-2H3
InChI_3D	1S/C17H16ClNO2/c1-19(15-4-3-5-16(12-15)21-2)17(20)11-8-13-6-9-14(18)10-7-13/h3-12H,1-2H3/b11-8+
AuxInfo	1/0/N:16,17,1,4,5,2,3,13,6,7,14,8,9,12,10,11,15,21,18,19,20/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s9;w13;s14;;;s10s15s16;d15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;;-.8675,1.5027,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;5.1969,-.0088,0;.8675,.4975,0;0,2.0104,0;6.9365,-1.0165,0;4.3316,.4925,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;7.8018,-1.5178,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;0,-.5,0;-1.3012,1.7514,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;4.3323,.9925,0;3.4641,-.5063,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	CHEMBL5188412;CHEMBL5205542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188412.sdf