CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111748 (12823)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey BFHKOOCZAHZTMJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.5308

PSA 38.33

MR 102.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.2891

PM7_Total_Energy_ev -3789.32627

PM7_Electronic_Energy_ev -29167.487

PM7_Dipole_Debye 5.30122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 377.88

PM7_COSMO_Volue_cubic_ang 427.21

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.7874632304876457

OPENEYE_Name ~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CCC(=O)NCCc2cccc3c2cc(cc3)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)CCc1ccccc1)ccc2

InChI 1/C22H23NO2/c1-25-20-12-11-18-8-5-9-19(21(18)16-20)14-15-23-22(24)13-10-17-6-3-2-4-7-17/h2-9,11-12,16H,10,13-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23NO2/c1-25-20-12-11-18-8-5-9-19(21(18)16-20)14-15-23-22(24)13-10-17-6-3-2-4-7-17/h2-9,11-12,16H,10,13-15H2,1H3,(H,23,24)

AuxInfo 1/1/N:18,1,2,3,4,7,8,5,9,19,6,10,21,20,22,11,14,12,15,16,13,17,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;;s5s6;s11d12;d7s8;d9s13;s10d11;;;s14;s15;s17s19;s20;s17s22;d17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.0019,10.0239,0;.8694,9.5264,0;-.8656,9.5264,0;;.8679,-.4978,0;2.6038,-.4989,0;.8694,8.5212,0;-.8656,8.5212,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.0019,8.0135,0;.8679,1.5135,0;3.4735,1.0079,0;.0019,5.0135,0;5.2056,1.0084,0;.0019,7.0135,0;.8679,2.5135,0;.0019,6.0135,0;.8679,3.5135,0;.8679,4.5135,0;-.8642,4.5135,0;4.3394,1.5081,0;.0019,10.5239,0;1.302,9.777,0;-1.2983,9.777,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;1.3031,8.2725,0;-1.2994,8.2725,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.5019,7.0135,0;-.4981,7.0135,0;.3679,2.5135,0;1.3679,2.5135,0;-.4981,6.0135,0;.5019,6.0135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;

Duplicates CHEMBL111748

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	BFHKOOCZAHZTMJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.5308
PSA	38.33
MR	102.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.2891
PM7_Total_Energy_ev	-3789.32627
PM7_Electronic_Energy_ev	-29167.487
PM7_Dipole_Debye	5.30122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	377.88
PM7_COSMO_Volue_cubic_ang	427.21
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.7874632304876457
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CCC(=O)NCCc2cccc3c2cc(cc3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)CCc1ccccc1)ccc2
InChI	1/C22H23NO2/c1-25-20-12-11-18-8-5-9-19(21(18)16-20)14-15-23-22(24)13-10-17-6-3-2-4-7-17/h2-9,11-12,16H,10,13-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23NO2/c1-25-20-12-11-18-8-5-9-19(21(18)16-20)14-15-23-22(24)13-10-17-6-3-2-4-7-17/h2-9,11-12,16H,10,13-15H2,1H3,(H,23,24)
AuxInfo	1/1/N:18,1,2,3,4,7,8,5,9,19,6,10,21,20,22,11,14,12,15,16,13,17,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;;s5s6;s11d12;d7s8;d9s13;s10d11;;;s14;s15;s17s19;s20;s17s22;d17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.0019,10.0239,0;.8694,9.5264,0;-.8656,9.5264,0;;.8679,-.4978,0;2.6038,-.4989,0;.8694,8.5212,0;-.8656,8.5212,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.0019,8.0135,0;.8679,1.5135,0;3.4735,1.0079,0;.0019,5.0135,0;5.2056,1.0084,0;.0019,7.0135,0;.8679,2.5135,0;.0019,6.0135,0;.8679,3.5135,0;.8679,4.5135,0;-.8642,4.5135,0;4.3394,1.5081,0;.0019,10.5239,0;1.302,9.777,0;-1.2983,9.777,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;1.3031,8.2725,0;-1.2994,8.2725,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.5019,7.0135,0;-.4981,7.0135,0;.3679,2.5135,0;1.3679,2.5135,0;-.4981,6.0135,0;.5019,6.0135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;
Duplicates	CHEMBL111748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111748.sdf