CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103256_p0_t0 (3358)

Formula C₂₅H₂₉N₃O₃

MW 419.52

InChIKey UYRYXNJYWSUANN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.666

PSA 65.9

MR 126.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.65598

PM7_Total_Energy_ev -4905.67953

PM7_Electronic_Energy_ev -43928.12603

PM7_Dipole_Debye 3.55559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 432.92

PM7_COSMO_Volue_cubic_ang 525.49

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 3.3700361409796895

OPENEYE_Name (2-hydroxy-7-methoxy-6-quinolyl)-[4-[methyl(2-phenylethyl)amino]-1-piperidyl]methanone

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4ccc(nc4cc3OC)O)C

Canonical_SMILES COc1cc2nc(O)ccc2cc1C(=O)N1CCC(CC1)N(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)/f/h29H

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)

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:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;2.6039,-.5053,0;-2.3977,-8.2281,0;-.767,-8.8207,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;;-1.409,-8.0472,0;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;.6004,-5.0535,0;-.8705,2.5063,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;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;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;2.6011,-1.0053,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;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;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;4.3561,1.9968,0;

Duplicates CHEMBL103256_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.sdf

Formula	C₂₅H₂₉N₃O₃
MW	419.52
InChIKey	UYRYXNJYWSUANN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.666
PSA	65.9
MR	126.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.65598
PM7_Total_Energy_ev	-4905.67953
PM7_Electronic_Energy_ev	-43928.12603
PM7_Dipole_Debye	3.55559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	432.92
PM7_COSMO_Volue_cubic_ang	525.49
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	3.3700361409796895
OPENEYE_Name	(2-hydroxy-7-methoxy-6-quinolyl)-[4-[methyl(2-phenylethyl)amino]-1-piperidyl]methanone
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4ccc(nc4cc3OC)O)C
Canonical_SMILES	COc1cc2nc(O)ccc2cc1C(=O)N1CCC(CC1)N(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)/f/h29H
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)
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:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;2.6039,-.5053,0;-2.3977,-8.2281,0;-.767,-8.8207,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;;-1.409,-8.0472,0;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;.6004,-5.0535,0;-.8705,2.5063,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;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;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;2.6011,-1.0053,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;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;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;4.3561,1.9968,0;
Duplicates	CHEMBL103256_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t0.sdf