CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185433_s0 (2527219)

Formula C₂₃H₂₁NO₃

MW 359.42

InChIKey HBQISKIXXNULAI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.2432

PSA 47.56

MR 104.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.04499

PM7_Total_Energy_ev -4179.88996

PM7_Electronic_Energy_ev -34870.56001

PM7_Dipole_Debye 4.08069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 449.23

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.461404477345701

OPENEYE_Name ~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-phenylphenyl)acetamide

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)NCC3COc4ccccc4O3

Canonical_SMILES O=C(Cc1ccc(cc1)c1ccccc1)NC[C@@H]1COc2c(O1)cccc2

InChI 1/C23H21NO3/c25-23(24-15-20-16-26-21-8-4-5-9-22(21)27-20)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,20H,14-16H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H21NO3/c25-23(24-15-20-16-26-21-8-4-5-9-22(21)27-20)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,20H,14-16H2,(H,24,25)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,22,23,20,16,14,15,21,17,18,19,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;;;s20;s16s19;s21;s19s23;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s23;s24;/rC:7.7959,-10.3612,0;6.8107,-10.1899,0;8.4414,-9.5974,0;;0,-1.0057,0;6.4674,-9.2451,0;8.0982,-8.6526,0;5.7827,-7.3604,0;7.4134,-6.768,0;5.4395,-6.4156,0;7.0702,-5.8232,0;.8679,.5078,0;.8679,-1.5035,0;7.1094,-8.4717,0;6.768,-7.5318,0;6.0815,-5.6422,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;7.9667,-10.8312,0;6.4896,-10.5732,0;8.9336,-9.6852,0;-.4337,.2487,0;-.4327,-1.2563,0;5.9748,-9.1594,0;8.4209,-8.2708,0;5.4617,-7.7437,0;7.9057,-6.8558,0;4.9469,-6.33,0;7.3929,-5.4413,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;5.2701,-4.8731,0;6.21,-4.5316,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;

Duplicates CHEMBL5185433_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.sdf

Formula	C₂₃H₂₁NO₃
MW	359.42
InChIKey	HBQISKIXXNULAI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.2432
PSA	47.56
MR	104.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.04499
PM7_Total_Energy_ev	-4179.88996
PM7_Electronic_Energy_ev	-34870.56001
PM7_Dipole_Debye	4.08069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	449.23
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.461404477345701
OPENEYE_Name	~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)NCC3COc4ccccc4O3
Canonical_SMILES	O=C(Cc1ccc(cc1)c1ccccc1)NC[C@@H]1COc2c(O1)cccc2
InChI	1/C23H21NO3/c25-23(24-15-20-16-26-21-8-4-5-9-22(21)27-20)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,20H,14-16H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H21NO3/c25-23(24-15-20-16-26-21-8-4-5-9-22(21)27-20)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,20H,14-16H2,(H,24,25)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,22,23,20,16,14,15,21,17,18,19,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;;;s20;s16s19;s21;s19s23;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s23;s24;/rC:7.7959,-10.3612,0;6.8107,-10.1899,0;8.4414,-9.5974,0;;0,-1.0057,0;6.4674,-9.2451,0;8.0982,-8.6526,0;5.7827,-7.3604,0;7.4134,-6.768,0;5.4395,-6.4156,0;7.0702,-5.8232,0;.8679,.5078,0;.8679,-1.5035,0;7.1094,-8.4717,0;6.768,-7.5318,0;6.0815,-5.6422,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;7.9667,-10.8312,0;6.4896,-10.5732,0;8.9336,-9.6852,0;-.4337,.2487,0;-.4327,-1.2563,0;5.9748,-9.1594,0;8.4209,-8.2708,0;5.4617,-7.7437,0;7.9057,-6.8558,0;4.9469,-6.33,0;7.3929,-5.4413,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;5.2701,-4.8731,0;6.21,-4.5316,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;
Duplicates	CHEMBL5185433_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185433_s0.sdf