CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102579_m2_p0 (2723)

Formula C₂₆H₃₃N₃O₂

MW 419.57

InChIKey UXTJPMNSTVUPBO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

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 3.45

logP 3.9887

PSA 52.65

MR 132.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.49016

PM7_Total_Energy_ev -4789.22891

PM7_Electronic_Energy_ev -44028.27868

PM7_Dipole_Debye 4.77325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 454.62

PM7_COSMO_Volue_cubic_ang 538.94

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.5889948210922786

OPENEYE_Name 8-ethyl-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(c(c3)CC)NC(=O)CC4)C

Canonical_SMILES CCc1cc(cc2c1NC(=O)CC2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C

InChI 1/C26H33N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H33N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30)

AuxInfo 1/1/N:22,23,25,1,2,3,4,5,15,16,24,17,18,26,19,20,7,6,10,11,9,8,21,13,12,14,27,29,28,30,31/E:(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d7;d9s11;;s8;s9;s13s15;;;s17;s18;s17s18;;;s10;s11s22;s24;s12s13;s14s19s20;s21s23s26;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;s26;s27;/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;0,1.0089,0;;1.7371,0,0;-1.409,-8.0472,0;.8707,1.5185,0;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;.8707,3.5185,0;.6004,-5.0535,0;-1.0674,-7.1074,0;.8707,2.5185,0;-.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;-.4338,1.2576,0;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;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;.3707,2.5185,0;1.3707,2.5185,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;

Duplicates CHEMBL102579_m2_p0;CHEMBL1179847_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.sdf

Formula	C₂₆H₃₃N₃O₂
MW	419.57
InChIKey	UXTJPMNSTVUPBO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
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	3.45
logP	3.9887
PSA	52.65
MR	132.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.49016
PM7_Total_Energy_ev	-4789.22891
PM7_Electronic_Energy_ev	-44028.27868
PM7_Dipole_Debye	4.77325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	454.62
PM7_COSMO_Volue_cubic_ang	538.94
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.5889948210922786
OPENEYE_Name	8-ethyl-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(c(c3)CC)NC(=O)CC4)C
Canonical_SMILES	CCc1cc(cc2c1NC(=O)CC2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C
InChI	1/C26H33N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H33N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30)
AuxInfo	1/1/N:22,23,25,1,2,3,4,5,15,16,24,17,18,26,19,20,7,6,10,11,9,8,21,13,12,14,27,29,28,30,31/E:(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d7;d9s11;;s8;s9;s13s15;;;s17;s18;s17s18;;;s10;s11s22;s24;s12s13;s14s19s20;s21s23s26;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;s26;s27;/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;0,1.0089,0;;1.7371,0,0;-1.409,-8.0472,0;.8707,1.5185,0;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;.8707,3.5185,0;.6004,-5.0535,0;-1.0674,-7.1074,0;.8707,2.5185,0;-.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;-.4338,1.2576,0;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;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;.3707,2.5185,0;1.3707,2.5185,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;
Duplicates	CHEMBL102579_m2_p0;CHEMBL1179847_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102579_m2_p0.sdf