CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111556 (12602)

Formula C₂₂H₂₅N₃O₂

MW 363.46

InChIKey RMNMNSNCWZYBEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.4288

PSA 45.55

MR 108.068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.66325

PM7_Total_Energy_ev -4188.55386

PM7_Electronic_Energy_ev -37522.09421

PM7_Dipole_Debye 5.1689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 348.6

PM7_COSMO_Volue_cubic_ang 468.5

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.3822373556231002

OPENEYE_Name 3-[[acetyl(methyl)amino]methyl]-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)c3cccc(c3)CN(C(=O)C)C)C

Canonical_SMILES CC(=O)N(Cc1cccc(c1)C(=O)N(Cc1cc2c(n1C)cccc2)C)C

InChI 1/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3

InChI_3D 1S/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3

AuxInfo 1/0/N:17,20,19,18,1,2,3,6,4,5,7,9,8,21,22,16,12,10,11,14,13,15,25,24,23,27,26/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d4s8;s5d9;d6s9;d7s10;d8;s11;;s16;;;;s12;s14;s13s14s18;s15s19s22;s16s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;9.0372,-1.2331,0;.868,-.4978,0;8.0372,-1.2288,0;9.541,-.3632,0;.868,1.5138,0;2.6938,-.3125,0;8.0397,.5063,0;1.736,-.0012,0;7.5358,-.3635,0;9.0448,.5109,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,-.3636,0;11.0472,2.2401,0;11.546,1.3734,0;3.0028,2.268,0;5.7857,1.3685,0;9.5484,3.1083,0;9.546,1.3762,0;4.2858,.5024,0;2.6938,1.3169,0;5.2858,.5024,0;10.0472,2.2415,0;5.2859,-1.2296,0;11.5484,3.1055,0;-.4327,-.2506,0;-.4337,1.2545,0;9.286,-1.6668,0;.8677,-.9978,0;7.7866,-1.6614,0;10.041,-.3654,0;.868,2.0138,0;2.8483,-.788,0;7.789,.939,0;11.9794,1.6228,0;11.1126,1.124,0;11.7954,.9401,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,1.1185,0;5.3527,1.6184,0;6.0357,1.8015,0;9.9818,3.3577,0;9.1151,2.8589,0;9.299,3.5416,0;9.9787,1.1256,0;9.1133,1.6268,0;4.2858,.0024,0;4.2858,1.0024,0;

Duplicates CHEMBL111556

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.sdf

Formula	C₂₂H₂₅N₃O₂
MW	363.46
InChIKey	RMNMNSNCWZYBEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.4288
PSA	45.55
MR	108.068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.66325
PM7_Total_Energy_ev	-4188.55386
PM7_Electronic_Energy_ev	-37522.09421
PM7_Dipole_Debye	5.1689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	348.6
PM7_COSMO_Volue_cubic_ang	468.5
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.3822373556231002
OPENEYE_Name	3-[[acetyl(methyl)amino]methyl]-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)c3cccc(c3)CN(C(=O)C)C)C
Canonical_SMILES	CC(=O)N(Cc1cccc(c1)C(=O)N(Cc1cc2c(n1C)cccc2)C)C
InChI	1/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3
InChI_3D	1S/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3
AuxInfo	1/0/N:17,20,19,18,1,2,3,6,4,5,7,9,8,21,22,16,12,10,11,14,13,15,25,24,23,27,26/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d4s8;s5d9;d6s9;d7s10;d8;s11;;s16;;;;s12;s14;s13s14s18;s15s19s22;s16s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;9.0372,-1.2331,0;.868,-.4978,0;8.0372,-1.2288,0;9.541,-.3632,0;.868,1.5138,0;2.6938,-.3125,0;8.0397,.5063,0;1.736,-.0012,0;7.5358,-.3635,0;9.0448,.5109,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,-.3636,0;11.0472,2.2401,0;11.546,1.3734,0;3.0028,2.268,0;5.7857,1.3685,0;9.5484,3.1083,0;9.546,1.3762,0;4.2858,.5024,0;2.6938,1.3169,0;5.2858,.5024,0;10.0472,2.2415,0;5.2859,-1.2296,0;11.5484,3.1055,0;-.4327,-.2506,0;-.4337,1.2545,0;9.286,-1.6668,0;.8677,-.9978,0;7.7866,-1.6614,0;10.041,-.3654,0;.868,2.0138,0;2.8483,-.788,0;7.789,.939,0;11.9794,1.6228,0;11.1126,1.124,0;11.7954,.9401,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,1.1185,0;5.3527,1.6184,0;6.0357,1.8015,0;9.9818,3.3577,0;9.1151,2.8589,0;9.299,3.5416,0;9.9787,1.1256,0;9.1133,1.6268,0;4.2858,.0024,0;4.2858,1.0024,0;
Duplicates	CHEMBL111556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111556.sdf