CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185057_p0 (2526814)

Formula C₂₆H₂₉N₃O₄

MW 447.53

InChIKey UFKKZMSYCLWYSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.38528

PSA 84.68

MR 128.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.15961

PM7_Total_Energy_ev -5322.94649

PM7_Electronic_Energy_ev -47239.4172

PM7_Dipole_Debye 3.71243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.987

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 483.06

PM7_COSMO_Volue_cubic_ang 567.19

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 7.987

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 3.6028231630894565

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

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

Canonical_SMILES CCOC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)nc2c1cccc2)C

InChI 1/C26H29N3O4/c1-4-32-26(30)12-6-5-9-15-33-25-17-20(13-14-24(25)31-3)29(2)23-16-19(18-27)28-22-11-8-7-10-21(22)23/h7-8,10-11,13-14,16-17H,4-6,9,12,15H2,1-3H3

InChI_3D 1S/C26H29N3O4/c1-4-32-26(30)12-6-5-9-15-33-25-17-20(13-14-24(25)31-3)29(2)23-16-19(18-27)28-22-11-8-7-10-21(22)23/h7-8,10-11,13-14,16-17H,4-6,9,12,15H2,1-3H3

AuxInfo 1/0/N:18,19,20,25,23,22,2,3,24,4,5,21,6,7,26,8,9,1,10,13,11,12,14,15,16,17,27,28,29,30,31,33,32/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;;s17;s21;s22;s23;s18;s24;t1;d10s12;s13s14s19;d17;s15s20;s16s26;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.9785,-1.8948,0;5.844,-2.3959,0;3.4805,-.0073,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8398,-3.4011,0;4.9702,-3.9052,0;10.1498,-7.9266,0;11.8736,-9.9337,0;1.7295,-2.0004,0;7.5719,-3.4031,0;9.2859,-7.423,0;8.4219,-6.9194,0;7.558,-6.4159,0;6.694,-5.9123,0;11.0097,-9.4301,0;5.8301,-5.4087,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;11.0179,-7.4302,0;6.7052,-3.9021,0;4.9661,-4.9052,0;10.1457,-8.9266,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.9806,-1.3948,0;6.2776,-2.147,0;3.9121,-.2597,0;3.6701,-3.6408,0;11.6218,-10.3657,0;12.1254,-9.5017,0;12.3056,-10.1855,0;1.4819,-1.566,0;1.9771,-2.4348,0;1.2951,-2.248,0;7.3224,-2.9698,0;8.0052,-3.1536,0;7.8213,-3.8364,0;9.0341,-7.855,0;9.5377,-6.991,0;8.1701,-7.3514,0;8.6737,-6.4875,0;7.3062,-6.8479,0;7.8097,-5.9839,0;6.4422,-6.3443,0;6.9458,-5.4803,0;11.2614,-8.9982,0;10.7579,-9.8621,0;5.5783,-5.8407,0;6.0818,-4.9768,0;

Duplicates CHEMBL5185057_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.sdf

Formula	C₂₆H₂₉N₃O₄
MW	447.53
InChIKey	UFKKZMSYCLWYSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.38528
PSA	84.68
MR	128.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.15961
PM7_Total_Energy_ev	-5322.94649
PM7_Electronic_Energy_ev	-47239.4172
PM7_Dipole_Debye	3.71243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.987
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	483.06
PM7_COSMO_Volue_cubic_ang	567.19
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	7.987
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	3.6028231630894565
OPENEYE_Name	ethyl 6-[5-[(2-cyano-4-quinolyl)-methyl-amino]-2-methoxy-phenoxy]hexanoate
SMILES	C(#N)c1cc(c2ccccc2n1)N(c3ccc(c(c3)OCCCCCC(=O)OCC)OC)C
Canonical_SMILES	CCOC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)nc2c1cccc2)C
InChI	1/C26H29N3O4/c1-4-32-26(30)12-6-5-9-15-33-25-17-20(13-14-24(25)31-3)29(2)23-16-19(18-27)28-22-11-8-7-10-21(22)23/h7-8,10-11,13-14,16-17H,4-6,9,12,15H2,1-3H3
InChI_3D	1S/C26H29N3O4/c1-4-32-26(30)12-6-5-9-15-33-25-17-20(13-14-24(25)31-3)29(2)23-16-19(18-27)28-22-11-8-7-10-21(22)23/h7-8,10-11,13-14,16-17H,4-6,9,12,15H2,1-3H3
AuxInfo	1/0/N:18,19,20,25,23,22,2,3,24,4,5,21,6,7,26,8,9,1,10,13,11,12,14,15,16,17,27,28,29,30,31,33,32/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;;s17;s21;s22;s23;s18;s24;t1;d10s12;s13s14s19;d17;s15s20;s16s26;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.9785,-1.8948,0;5.844,-2.3959,0;3.4805,-.0073,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8398,-3.4011,0;4.9702,-3.9052,0;10.1498,-7.9266,0;11.8736,-9.9337,0;1.7295,-2.0004,0;7.5719,-3.4031,0;9.2859,-7.423,0;8.4219,-6.9194,0;7.558,-6.4159,0;6.694,-5.9123,0;11.0097,-9.4301,0;5.8301,-5.4087,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;11.0179,-7.4302,0;6.7052,-3.9021,0;4.9661,-4.9052,0;10.1457,-8.9266,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.9806,-1.3948,0;6.2776,-2.147,0;3.9121,-.2597,0;3.6701,-3.6408,0;11.6218,-10.3657,0;12.1254,-9.5017,0;12.3056,-10.1855,0;1.4819,-1.566,0;1.9771,-2.4348,0;1.2951,-2.248,0;7.3224,-2.9698,0;8.0052,-3.1536,0;7.8213,-3.8364,0;9.0341,-7.855,0;9.5377,-6.991,0;8.1701,-7.3514,0;8.6737,-6.4875,0;7.3062,-6.8479,0;7.8097,-5.9839,0;6.4422,-6.3443,0;6.9458,-5.4803,0;11.2614,-8.9982,0;10.7579,-9.8621,0;5.5783,-5.8407,0;6.0818,-4.9768,0;
Duplicates	CHEMBL5185057_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p0.sdf