CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102590_m2_p0 (2738)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey UPFXJVXNPXLCSK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7347

PSA 52.65

MR 127.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.69484

PM7_Total_Energy_ev -4639.38221

PM7_Electronic_Energy_ev -41549.48961

PM7_Dipole_Debye 4.51277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 436.2

PM7_COSMO_Volue_cubic_ang 516.84

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.5530946033048165

OPENEYE_Name 7-methyl-6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4c(cc3C)NC(=O)CC4)C

Canonical_SMILES O=C1CCc2c(N1)cc(c(c2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C)C

InChI 1/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:22,23,1,2,3,4,5,15,16,24,17,18,25,19,20,7,6,11,10,9,21,8,12,13,14,26,28,27,29,30/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;;s8;s9;s13s15;;;s17;s18;s17s18;s11;;s10;s24;s12s13;s14s19s20;s21s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;-2.3977,-8.2281,0;-.767,-8.8207,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;-1.409,-8.0472,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-.8675,1.5063,0;.6004,-5.0535,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-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;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;

Duplicates CHEMBL102590_m2_p0;CHEMBL1179848_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	UPFXJVXNPXLCSK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7347
PSA	52.65
MR	127.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.69484
PM7_Total_Energy_ev	-4639.38221
PM7_Electronic_Energy_ev	-41549.48961
PM7_Dipole_Debye	4.51277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	436.2
PM7_COSMO_Volue_cubic_ang	516.84
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.5530946033048165
OPENEYE_Name	7-methyl-6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4c(cc3C)NC(=O)CC4)C
Canonical_SMILES	O=C1CCc2c(N1)cc(c(c2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C)C
InChI	1/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:22,23,1,2,3,4,5,15,16,24,17,18,25,19,20,7,6,11,10,9,21,8,12,13,14,26,28,27,29,30/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;;s8;s9;s13s15;;;s17;s18;s17s18;s11;;s10;s24;s12s13;s14s19s20;s21s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;-2.3977,-8.2281,0;-.767,-8.8207,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;-1.409,-8.0472,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-.8675,1.5063,0;.6004,-5.0535,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-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;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;
Duplicates	CHEMBL102590_m2_p0;CHEMBL1179848_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p0.sdf