CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106463_s0_p0_t0 (6814)

Formula C₂₂H₂₁N₃O₂

MW 359.43

InChIKey WVMUOQYEFOWHQJ-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.9143

PSA 74.21

MR 107.801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.10292

PM7_Total_Energy_ev -4133.64404

PM7_Electronic_Energy_ev -30745.65255

PM7_Dipole_Debye 5.69037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 404.75

PM7_COSMO_Volue_cubic_ang 437.93

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 2.7352882449876406

OPENEYE_Name ~{N}-[~{N}-(4-benzyloxyphenyl)carbamimidoyl]-4-methyl-benzamide

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=N)NC(=O)c3ccc(cc3)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)OCc1ccccc1

InChI 1/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)/f/h23-25H

InChI_3D 1S/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)

AuxInfo 1/1/N:21,1,2,3,6,7,8,9,4,5,10,11,12,13,22,15,16,14,17,18,19,20,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;s14;;s15;s16;w20;s17s20;s19s20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2023,10.0156,0;6.0698,8.5131,0;-.8675,1.5027,0;.8675,1.5027,0;6.0728,10.5182,0;6.9403,9.0157,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;5.2052,9.0156,0;6.9462,10.0208,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;4.3391,8.5156,0;3.4731,7.0156,0;7.8122,10.5208,0;0,3.0104,0;2.6071,7.5156,0;3.4731,6.0156,0;4.3391,7.5156,0;3.4731,9.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7689,10.265,0;6.069,8.0131,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0713,11.0182,0;7.3726,8.7644,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;7.5622,10.9538,0;8.0622,10.0878,0;8.2453,10.7708,0;-.5,3.0104,0;.5,3.0104,0;2.6071,8.0156,0;3.9061,5.7656,0;4.7721,7.2656,0;

Duplicates CHEMBL106463_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.sdf

Formula	C₂₂H₂₁N₃O₂
MW	359.43
InChIKey	WVMUOQYEFOWHQJ-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.9143
PSA	74.21
MR	107.801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.10292
PM7_Total_Energy_ev	-4133.64404
PM7_Electronic_Energy_ev	-30745.65255
PM7_Dipole_Debye	5.69037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	404.75
PM7_COSMO_Volue_cubic_ang	437.93
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	2.7352882449876406
OPENEYE_Name	~{N}-[~{N}-(4-benzyloxyphenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)/f/h23-25H
InChI_3D	1S/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)
AuxInfo	1/1/N:21,1,2,3,6,7,8,9,4,5,10,11,12,13,22,15,16,14,17,18,19,20,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;s14;;s15;s16;w20;s17s20;s19s20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2023,10.0156,0;6.0698,8.5131,0;-.8675,1.5027,0;.8675,1.5027,0;6.0728,10.5182,0;6.9403,9.0157,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;5.2052,9.0156,0;6.9462,10.0208,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;4.3391,8.5156,0;3.4731,7.0156,0;7.8122,10.5208,0;0,3.0104,0;2.6071,7.5156,0;3.4731,6.0156,0;4.3391,7.5156,0;3.4731,9.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7689,10.265,0;6.069,8.0131,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0713,11.0182,0;7.3726,8.7644,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;7.5622,10.9538,0;8.0622,10.0878,0;8.2453,10.7708,0;-.5,3.0104,0;.5,3.0104,0;2.6071,8.0156,0;3.9061,5.7656,0;4.7721,7.2656,0;
Duplicates	CHEMBL106463_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t0.sdf