CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185057_p7 (2526815)

Formula C₂₆H₃₀N₃O₄

MW 448.54

InChIKey UFKKZMSYCLWYSF-UDJKKSRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.80438

PSA 85.93

MR 129.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.51618

PM7_Total_Energy_ev -5330.14439

PM7_Electronic_Energy_ev -51951.36956

PM7_Dipole_Debye 8.3822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -5.555

PM7_COSMO_Area_square_ang 430.67

PM7_COSMO_Volue_cubic_ang 573.65

PM7_Electron_Affinity_ev 5.555

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 5.342

PM7_Global_Hardness_ev 2.671

PM7_Global_Softness_ev 0.3743916136278547

PM7_Chemical_Potential_ev -8.226

PM7_Electronigativity_ev 8.226

PM7_Back_Donation_Energy_ev -0.66775

PM7_Electrophilicity_ev 12.66699288655934

OPENEYE_Name ethyl 6-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]hexanoate

SMILES C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCCCCCC(=O)OCC)OC)C

Canonical_SMILES CCOC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)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/p+1/fC26H30N3O4/h28H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;2.614,2.0125,0;

Duplicates CHEMBL5185057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.sdf

Formula	C₂₆H₃₀N₃O₄
MW	448.54
InChIKey	UFKKZMSYCLWYSF-UDJKKSRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.80438
PSA	85.93
MR	129.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.51618
PM7_Total_Energy_ev	-5330.14439
PM7_Electronic_Energy_ev	-51951.36956
PM7_Dipole_Debye	8.3822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-5.555
PM7_COSMO_Area_square_ang	430.67
PM7_COSMO_Volue_cubic_ang	573.65
PM7_Electron_Affinity_ev	5.555
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	5.342
PM7_Global_Hardness_ev	2.671
PM7_Global_Softness_ev	0.3743916136278547
PM7_Chemical_Potential_ev	-8.226
PM7_Electronigativity_ev	8.226
PM7_Back_Donation_Energy_ev	-0.66775
PM7_Electrophilicity_ev	12.66699288655934
OPENEYE_Name	ethyl 6-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]hexanoate
SMILES	C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCCCCCC(=O)OCC)OC)C
Canonical_SMILES	CCOC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)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/p+1/fC26H30N3O4/h28H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;2.614,2.0125,0;
Duplicates	CHEMBL5185057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185057_p7.sdf