CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103256_p7_t0 (3360)

Formula C₂₅H₃₀N₃O₃

MW 420.53

InChIKey UYRYXNJYWSUANN-UZLMCWTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 3.23

logP 2.2489

PSA 67.1

MR 127.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.34687

PM7_Total_Energy_ev -4912.98923

PM7_Electronic_Energy_ev -45505.28681

PM7_Dipole_Debye 16.09007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 421.44

PM7_COSMO_Volue_cubic_ang 532.37

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -7.483

PM7_Electronigativity_ev 7.483

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 7.323474888830761

OPENEYE_Name (~{S})-[1-(2-hydroxy-7-methoxy-quinoline-6-carbonyl)-4-piperidyl]-methyl-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4ccc(nc4cc3OC)O)C

Canonical_SMILES COc1cc2nc(O)ccc2cc1C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C

InChI 1/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1/fC25H30N3O3/h27,29H/q+1

InChI_3D 1S/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1

AuxInfo 1/1/N:22,23,1,2,3,5,6,4,7,24,17,18,25,19,20,8,9,12,10,21,11,13,14,15,16,26,28,27,30,29,31/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;s8;d5s6;d9s10;s9d11;s7;s11;;;s17;s18;s17s18;;;s12;s24;s13d15;s16s19s20;s21s22s25;d16;s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;2.6039,-.5053,0;1.2075,-8.4715,0;2.536,-7.3556,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;;1.5452,-7.5248,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-1.15,-5.8708,0;-.8705,2.5063,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;-2.381,-.3785,0;4.3535,1.4968,0;-.8675,1.5063,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;2.6011,-1.0053,0;.7154,-8.56,0;2.7082,-6.8862,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;4.3561,1.9968,0;-.0014,-4.9061,0;

Duplicates CHEMBL103256_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.sdf

Formula	C₂₅H₃₀N₃O₃
MW	420.53
InChIKey	UYRYXNJYWSUANN-UZLMCWTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	3.23
logP	2.2489
PSA	67.1
MR	127.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.34687
PM7_Total_Energy_ev	-4912.98923
PM7_Electronic_Energy_ev	-45505.28681
PM7_Dipole_Debye	16.09007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	421.44
PM7_COSMO_Volue_cubic_ang	532.37
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-7.483
PM7_Electronigativity_ev	7.483
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	7.323474888830761
OPENEYE_Name	(~{S})-[1-(2-hydroxy-7-methoxy-quinoline-6-carbonyl)-4-piperidyl]-methyl-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4ccc(nc4cc3OC)O)C
Canonical_SMILES	COc1cc2nc(O)ccc2cc1C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C
InChI	1/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1/fC25H30N3O3/h27,29H/q+1
InChI_3D	1S/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1
AuxInfo	1/1/N:22,23,1,2,3,5,6,4,7,24,17,18,25,19,20,8,9,12,10,21,11,13,14,15,16,26,28,27,30,29,31/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;s8;d5s6;d9s10;s9d11;s7;s11;;;s17;s18;s17s18;;;s12;s24;s13d15;s16s19s20;s21s22s25;d16;s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;2.6039,-.5053,0;1.2075,-8.4715,0;2.536,-7.3556,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;;1.5452,-7.5248,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-1.15,-5.8708,0;-.8705,2.5063,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;-2.381,-.3785,0;4.3535,1.4968,0;-.8675,1.5063,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;2.6011,-1.0053,0;.7154,-8.56,0;2.7082,-6.8862,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;4.3561,1.9968,0;-.0014,-4.9061,0;
Duplicates	CHEMBL103256_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p7_t0.sdf