CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185611_p0 (2527405)

Formula C₂₄H₂₅N₃O₄

MW 419.48

InChIKey UOBGJGPNBWOQMJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.90678

PSA 95.68

MR 119.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.97894

PM7_Total_Energy_ev -5023.24163

PM7_Electronic_Energy_ev -42591.54465

PM7_Dipole_Debye 6.60147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 441.01

PM7_COSMO_Volue_cubic_ang 521.05

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 6.547

PM7_Global_Hardness_ev 3.2735

PM7_Global_Softness_ev 0.3054834275240568

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.818375

PM7_Electrophilicity_ev 3.5906449137009315

OPENEYE_Name 6-[5-[(2-cyano-4-quinolyl)-methyl-amino]-2-methoxy-phenoxy]hexanoic acid

SMILES C(#N)c1cc(c2ccccc2n1)N(c3ccc(c(c3)OCCCCCC(=O)O)OC)C

Canonical_SMILES COc1ccc(cc1OCCCCCC(=O)O)N(c1cc(C#N)nc2c1cccc2)C

InChI 1/C24H25N3O4/c1-27(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(30-2)23(15-18)31-13-7-3-4-10-24(28)29/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H25N3O4/c1-27(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(30-2)23(15-18)31-13-7-3-4-10-24(28)29/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,28,29,30,31/E:(28,29)/F:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,29,28,30,31/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;s20;s21;s22;s23;t1;d10s12;s13s14s18;d17;s17;s15s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;11.2458,-5.3097,0;1.7253,-2.7504,0;6.0393,-5.2808,0;10.3833,-4.8036,0;9.5208,-4.2976,0;8.6583,-3.7915,0;7.7958,-3.2854,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5941,-2.2553,0;12.1153,-4.8158,0;11.2388,-6.3097,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;10.6363,-4.3724,0;10.1303,-5.2349,0;9.7738,-3.8663,0;9.2678,-4.7288,0;8.9113,-3.3602,0;8.4053,-4.2227,0;8.0489,-2.8542,0;7.5428,-3.7167,0;7.1864,-2.3481,0;6.6803,-3.2106,0;11.67,-6.5627,0;

Duplicates CHEMBL5185611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.sdf

Formula	C₂₄H₂₅N₃O₄
MW	419.48
InChIKey	UOBGJGPNBWOQMJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.90678
PSA	95.68
MR	119.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.97894
PM7_Total_Energy_ev	-5023.24163
PM7_Electronic_Energy_ev	-42591.54465
PM7_Dipole_Debye	6.60147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	441.01
PM7_COSMO_Volue_cubic_ang	521.05
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	6.547
PM7_Global_Hardness_ev	3.2735
PM7_Global_Softness_ev	0.3054834275240568
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.818375
PM7_Electrophilicity_ev	3.5906449137009315
OPENEYE_Name	6-[5-[(2-cyano-4-quinolyl)-methyl-amino]-2-methoxy-phenoxy]hexanoic acid
SMILES	C(#N)c1cc(c2ccccc2n1)N(c3ccc(c(c3)OCCCCCC(=O)O)OC)C
Canonical_SMILES	COc1ccc(cc1OCCCCCC(=O)O)N(c1cc(C#N)nc2c1cccc2)C
InChI	1/C24H25N3O4/c1-27(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(30-2)23(15-18)31-13-7-3-4-10-24(28)29/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H25N3O4/c1-27(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(30-2)23(15-18)31-13-7-3-4-10-24(28)29/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,28,29,30,31/E:(28,29)/F:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,29,28,30,31/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;s20;s21;s22;s23;t1;d10s12;s13s14s18;d17;s17;s15s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;11.2458,-5.3097,0;1.7253,-2.7504,0;6.0393,-5.2808,0;10.3833,-4.8036,0;9.5208,-4.2976,0;8.6583,-3.7915,0;7.7958,-3.2854,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5941,-2.2553,0;12.1153,-4.8158,0;11.2388,-6.3097,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;10.6363,-4.3724,0;10.1303,-5.2349,0;9.7738,-3.8663,0;9.2678,-4.7288,0;8.9113,-3.3602,0;8.4053,-4.2227,0;8.0489,-2.8542,0;7.5428,-3.7167,0;7.1864,-2.3481,0;6.6803,-3.2106,0;11.67,-6.5627,0;
Duplicates	CHEMBL5185611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185611_p0.sdf