CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187152_s0 (2529050)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey YAYIASZMXDWVNI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.3542

PSA 80.68

MR 108.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.8823

PM7_Total_Energy_ev -4578.90717

PM7_Electronic_Energy_ev -37871.72078

PM7_Dipole_Debye 4.19368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 407.17

PM7_COSMO_Volue_cubic_ang 459.29

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.0668279894875163

OPENEYE_Name ~{N}-[(~{S})-(3,4-dimethoxyphenyl)-(8-hydroxy-7-quinolyl)methyl]butanamide

SMILES c1cc2ccc(c(c2nc1)O)C(c3ccc(c(c3)OC)OC)NC(=O)CCC

Canonical_SMILES CCCC(=O)N[C@H](c1ccc2c(c1O)nccc2)c1ccc(c(c1)OC)OC

InChI 1/C22H24N2O4/c1-4-6-19(25)24-20(15-9-11-17(27-2)18(13-15)28-3)16-10-8-14-7-5-12-23-21(14)22(16)26/h5,7-13,20,26H,4,6H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H24N2O4/c1-4-6-19(25)24-20(15-9-11-17(27-2)18(13-15)28-3)16-10-8-14-7-5-12-23-21(14)22(16)26/h5,7-13,20,26H,4,6H2,1-3H3,(H,24,25)/t20-/m0/s1

AuxInfo 1/1/N:17,18,19,21,1,20,2,3,5,4,6,8,7,9,10,11,13,14,16,22,12,15,23,24,25,26,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;s1;s2s3;s5d7;s4;d9;s6;s7d13;d11s12;;;;;s16;s17s20;s10s11;d8s12;s16s22;d16;s15;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-2.39,3.3769,0;-3.2554,3.8781,0;-3.2554,1.8729,0;3.4848,1.0014,0;1.7371,0,0;-2.3856,2.3768,0;0,1.0089,0;1.7414,1.0089,0;-4.1252,3.3742,0;-4.1296,2.369,0;.8707,1.5185,0;-2.3649,.6359,0;-3.8572,-1.9666,0;-4.989,4.8754,0;-5.8616,2.3664,0;-2.8624,-.2316,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;-4.9905,3.8754,0;-4.9949,1.8677,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.9574,3.6275,0;-3.2554,4.3781,0;-3.2532,1.3729,0;3.9191,1.2491,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-4.1059,-2.4004,0;-4.489,4.8747,0;-5.489,4.8761,0;-4.9883,5.3754,0;-5.6123,2.7998,0;-6.111,1.933,0;-6.295,2.6158,0;-2.4286,-.4804,0;-3.2961,.0171,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;

Duplicates CHEMBL5187152_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	YAYIASZMXDWVNI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.3542
PSA	80.68
MR	108.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.8823
PM7_Total_Energy_ev	-4578.90717
PM7_Electronic_Energy_ev	-37871.72078
PM7_Dipole_Debye	4.19368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	407.17
PM7_COSMO_Volue_cubic_ang	459.29
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.0668279894875163
OPENEYE_Name	~{N}-[(~{S})-(3,4-dimethoxyphenyl)-(8-hydroxy-7-quinolyl)methyl]butanamide
SMILES	c1cc2ccc(c(c2nc1)O)C(c3ccc(c(c3)OC)OC)NC(=O)CCC
Canonical_SMILES	CCCC(=O)N[C@H](c1ccc2c(c1O)nccc2)c1ccc(c(c1)OC)OC
InChI	1/C22H24N2O4/c1-4-6-19(25)24-20(15-9-11-17(27-2)18(13-15)28-3)16-10-8-14-7-5-12-23-21(14)22(16)26/h5,7-13,20,26H,4,6H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H24N2O4/c1-4-6-19(25)24-20(15-9-11-17(27-2)18(13-15)28-3)16-10-8-14-7-5-12-23-21(14)22(16)26/h5,7-13,20,26H,4,6H2,1-3H3,(H,24,25)/t20-/m0/s1
AuxInfo	1/1/N:17,18,19,21,1,20,2,3,5,4,6,8,7,9,10,11,13,14,16,22,12,15,23,24,25,26,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;s1;s2s3;s5d7;s4;d9;s6;s7d13;d11s12;;;;;s16;s17s20;s10s11;d8s12;s16s22;d16;s15;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-2.39,3.3769,0;-3.2554,3.8781,0;-3.2554,1.8729,0;3.4848,1.0014,0;1.7371,0,0;-2.3856,2.3768,0;0,1.0089,0;1.7414,1.0089,0;-4.1252,3.3742,0;-4.1296,2.369,0;.8707,1.5185,0;-2.3649,.6359,0;-3.8572,-1.9666,0;-4.989,4.8754,0;-5.8616,2.3664,0;-2.8624,-.2316,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;-4.9905,3.8754,0;-4.9949,1.8677,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.9574,3.6275,0;-3.2554,4.3781,0;-3.2532,1.3729,0;3.9191,1.2491,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-4.1059,-2.4004,0;-4.489,4.8747,0;-5.489,4.8761,0;-4.9883,5.3754,0;-5.6123,2.7998,0;-6.111,1.933,0;-6.295,2.6158,0;-2.4286,-.4804,0;-3.2961,.0171,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;
Duplicates	CHEMBL5187152_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187152_s0.sdf