CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194203 (2536788)

Formula C₂₃H₁₉NO₂

MW 341.41

InChIKey CQGQPTJVGDBGGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.1144

PSA 37.38

MR 105.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.06179

PM7_Total_Energy_ev -3857.26918

PM7_Electronic_Energy_ev -30826.45783

PM7_Dipole_Debye 5.4183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 359.31

PM7_COSMO_Volue_cubic_ang 426.55

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.283645402006859

OPENEYE_Name 5-benzyl-1-(2-phenylethyl)indoline-2,3-dione

SMILES c1ccc(cc1)Cc2ccc3c(c2)C(=O)C(=O)N3CCc4ccccc4

Canonical_SMILES O=C1C(=O)c2c(N1CCc1ccccc1)ccc(c2)Cc1ccccc1

InChI 1/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2

InChI_3D 1S/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,22,23,21,13,16,15,17,14,18,19,20,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s12d14;s14;s19;s15s17;s16;s22;s18s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;/rC:-3.4702,-2.0102,0;4.242,6.0821,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.9134,5.3409,0;3.2633,5.877,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;4.6027,4.3849,0;2.9527,4.921,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;-1.7306,-1.0025,0;3.6208,4.1701,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-3.9029,-2.2608,0;4.3965,6.5576,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;5.4023,5.4455,0;2.9292,6.2491,0;-2.607,-.0063,0;-1.3024,-2.2583,0;4.9384,4.0143,0;2.4633,4.8185,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5194203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.sdf

Formula	C₂₃H₁₉NO₂
MW	341.41
InChIKey	CQGQPTJVGDBGGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.1144
PSA	37.38
MR	105.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.06179
PM7_Total_Energy_ev	-3857.26918
PM7_Electronic_Energy_ev	-30826.45783
PM7_Dipole_Debye	5.4183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	359.31
PM7_COSMO_Volue_cubic_ang	426.55
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.283645402006859
OPENEYE_Name	5-benzyl-1-(2-phenylethyl)indoline-2,3-dione
SMILES	c1ccc(cc1)Cc2ccc3c(c2)C(=O)C(=O)N3CCc4ccccc4
Canonical_SMILES	O=C1C(=O)c2c(N1CCc1ccccc1)ccc(c2)Cc1ccccc1
InChI	1/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2
InChI_3D	1S/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,22,23,21,13,16,15,17,14,18,19,20,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s12d14;s14;s19;s15s17;s16;s22;s18s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;/rC:-3.4702,-2.0102,0;4.242,6.0821,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.9134,5.3409,0;3.2633,5.877,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;4.6027,4.3849,0;2.9527,4.921,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;-1.7306,-1.0025,0;3.6208,4.1701,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-3.9029,-2.2608,0;4.3965,6.5576,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;5.4023,5.4455,0;2.9292,6.2491,0;-2.607,-.0063,0;-1.3024,-2.2583,0;4.9384,4.0143,0;2.4633,4.8185,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5194203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194203.sdf