CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197474 (2540348)

Formula C₂₃H₂₈N₂O₃

MW 380.49

InChIKey HWEJTFBLRLYKMY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.2624

PSA 60.45

MR 109.23

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.52876

PM7_Total_Energy_ev -4461.40058

PM7_Electronic_Energy_ev -38393.94414

PM7_Dipole_Debye 5.36166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 398.56

PM7_COSMO_Volue_cubic_ang 459.7

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.075490373242213

OPENEYE_Name ~{N}-(2-adamantyl)-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide

SMILES c1cc(cc2c1nc(cc2OCC(=O)NC3C4CC5CC(C4)CC3C5)C)OC

Canonical_SMILES COc1ccc2c(c1)c(OCC(=O)N[C@@H]1[C@@H]3C[C@@H]4C[C@H]1C[C@H](C3)C4)cc(n2)C

InChI 1/C23H28N2O3/c1-13-5-21(19-11-18(27-2)3-4-20(19)24-13)28-12-22(26)25-23-16-7-14-6-15(9-16)10-17(23)8-14/h3-5,11,14-17,23H,6-10,12H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H28N2O3/c1-13-5-21(19-11-18(27-2)3-4-20(19)24-13)28-12-22(26)25-23-16-7-14-6-15(9-16)10-17(23)8-14/h3-5,11,14-17,23H,6-10,12H2,1-2H3,(H,25,26)/t14-,15+,16-,17+,23-

AuxInfo 1/1/N:21,22,2,1,4,11,12,13,14,15,3,23,9,16,17,18,19,7,5,6,8,10,20,24,25,26,27,28/E:(7,8,9,10)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s9;;s10;s6d9;s10s20;d10;s7s22;s8s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;10.0105,-2.2875,0;8.617,-3.8039,0;8.2562,-2.0211,0;8.3454,-3.1456,0;8.034,-1.4868,0;9.0461,-2.824,0;8.7731,-2.2416,0;7.4709,-3.6666,0;7.1221,-1.9207,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;10.3861,-2.6176,0;10.1956,-1.823,0;8.5093,-4.2922,0;9.0924,-3.9588,0;8.6976,-1.7863,0;8.1567,-1.5311,0;8.4501,-3.6345,0;8.8421,-3.2032,0;8.4276,-1.1784,0;7.7708,-1.0617,0;9.416,-3.1603,0;8.9754,-1.7844,0;7.2529,-4.1165,0;6.7612,-1.5747,0;6.3992,-3.2994,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;

Duplicates CHEMBL5197474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.sdf

Formula	C₂₃H₂₈N₂O₃
MW	380.49
InChIKey	HWEJTFBLRLYKMY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.2624
PSA	60.45
MR	109.23
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.52876
PM7_Total_Energy_ev	-4461.40058
PM7_Electronic_Energy_ev	-38393.94414
PM7_Dipole_Debye	5.36166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	398.56
PM7_COSMO_Volue_cubic_ang	459.7
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.075490373242213
OPENEYE_Name	~{N}-(2-adamantyl)-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide
SMILES	c1cc(cc2c1nc(cc2OCC(=O)NC3C4CC5CC(C4)CC3C5)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(OCC(=O)N[C@@H]1[C@@H]3C[C@@H]4C[C@H]1C[C@H](C3)C4)cc(n2)C
InChI	1/C23H28N2O3/c1-13-5-21(19-11-18(27-2)3-4-20(19)24-13)28-12-22(26)25-23-16-7-14-6-15(9-16)10-17(23)8-14/h3-5,11,14-17,23H,6-10,12H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H28N2O3/c1-13-5-21(19-11-18(27-2)3-4-20(19)24-13)28-12-22(26)25-23-16-7-14-6-15(9-16)10-17(23)8-14/h3-5,11,14-17,23H,6-10,12H2,1-2H3,(H,25,26)/t14-,15+,16-,17+,23-
AuxInfo	1/1/N:21,22,2,1,4,11,12,13,14,15,3,23,9,16,17,18,19,7,5,6,8,10,20,24,25,26,27,28/E:(7,8,9,10)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s9;;s10;s6d9;s10s20;d10;s7s22;s8s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;10.0105,-2.2875,0;8.617,-3.8039,0;8.2562,-2.0211,0;8.3454,-3.1456,0;8.034,-1.4868,0;9.0461,-2.824,0;8.7731,-2.2416,0;7.4709,-3.6666,0;7.1221,-1.9207,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;10.3861,-2.6176,0;10.1956,-1.823,0;8.5093,-4.2922,0;9.0924,-3.9588,0;8.6976,-1.7863,0;8.1567,-1.5311,0;8.4501,-3.6345,0;8.8421,-3.2032,0;8.4276,-1.1784,0;7.7708,-1.0617,0;9.416,-3.1603,0;8.9754,-1.7844,0;7.2529,-4.1165,0;6.7612,-1.5747,0;6.3992,-3.2994,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;
Duplicates	CHEMBL5197474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197474.sdf