CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105303 (5502)

Formula C₂₆H₃₂N₄O₅

MW 480.56

InChIKey QXNYTXXTVJREMH-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.7066

PSA 108.05

MR 136.164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.29466

PM7_Total_Energy_ev -5847.47869

PM7_Electronic_Energy_ev -53508.5542

PM7_Dipole_Debye 6.65405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 498.48

PM7_COSMO_Volue_cubic_ang 582.84

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.8272197910069665

OPENEYE_Name [(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)N(C)C)NC(=O)Nc3cccc(c3)C

Canonical_SMILES O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)COC(=O)N(C)C)Nc1cccc(c1)C

InChI 1/C26H32N4O5/c1-18-8-7-11-21(16-18)27-25(33)28-22(17-35-26(34)29(2)3)24(32)30-14-12-20(13-15-30)23(31)19-9-5-4-6-10-19/h4-11,16,20,22H,12-15,17H2,1-3H3,(H2,27,28,33)/f/h27-28H

InChI_3D 1S/C26H32N4O5/c1-18-8-7-11-21(16-18)27-25(33)28-22(17-35-26(34)29(2)3)24(32)30-14-12-20(13-15-30)23(31)19-9-5-4-6-10-19/h4-11,16,20,22H,12-15,17H2,1-3H3,(H2,27,28,33)/t22-/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,7,5,6,8,17,18,19,20,9,25,11,10,21,12,26,13,14,15,16,28,29,30,27,31,32,33,34,35/E:(2,3)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;s13s17s18;s11;;;;s14s25;s14s19s20;s12s15;s15s26;s16s23s24;d13;d14;d15;d16;s16s25;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;s24;s25;s25;s26;s28;s29;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;-.634,4.3764,0;2.5981,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;4.3301,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;3.4641,6.0104,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;1.7321,6.0104,0;2.5981,4.5104,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;4.0801,5.0774,0;4.5801,5.9434,0;4.7631,5.2604,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL105303

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.sdf

Formula	C₂₆H₃₂N₄O₅
MW	480.56
InChIKey	QXNYTXXTVJREMH-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.7066
PSA	108.05
MR	136.164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.29466
PM7_Total_Energy_ev	-5847.47869
PM7_Electronic_Energy_ev	-53508.5542
PM7_Dipole_Debye	6.65405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	498.48
PM7_COSMO_Volue_cubic_ang	582.84
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.8272197910069665
OPENEYE_Name	[(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)N(C)C)NC(=O)Nc3cccc(c3)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)COC(=O)N(C)C)Nc1cccc(c1)C
InChI	1/C26H32N4O5/c1-18-8-7-11-21(16-18)27-25(33)28-22(17-35-26(34)29(2)3)24(32)30-14-12-20(13-15-30)23(31)19-9-5-4-6-10-19/h4-11,16,20,22H,12-15,17H2,1-3H3,(H2,27,28,33)/f/h27-28H
InChI_3D	1S/C26H32N4O5/c1-18-8-7-11-21(16-18)27-25(33)28-22(17-35-26(34)29(2)3)24(32)30-14-12-20(13-15-30)23(31)19-9-5-4-6-10-19/h4-11,16,20,22H,12-15,17H2,1-3H3,(H2,27,28,33)/t22-/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,7,5,6,8,17,18,19,20,9,25,11,10,21,12,26,13,14,15,16,28,29,30,27,31,32,33,34,35/E:(2,3)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;s13s17s18;s11;;;;s14s25;s14s19s20;s12s15;s15s26;s16s23s24;d13;d14;d15;d16;s16s25;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;s24;s25;s25;s26;s28;s29;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;-.634,4.3764,0;2.5981,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;4.3301,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;3.4641,6.0104,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;1.7321,6.0104,0;2.5981,4.5104,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;4.0801,5.0774,0;4.5801,5.9434,0;4.7631,5.2604,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL105303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105303.sdf