CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105153 (5355)

Formula C₂₆H₃₃N₃O₃

MW 435.57

InChIKey MKSXYEGXLQLQEF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.0545

PSA 78.51

MR 131.594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.90344

PM7_Total_Energy_ev -5084.63764

PM7_Electronic_Energy_ev -45909.81126

PM7_Dipole_Debye 4.17392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 475.01

PM7_COSMO_Volue_cubic_ang 550.24

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.8296002860775586

OPENEYE_Name 1-[(1~{S})-1-(4-benzoylpiperidine-1-carbonyl)-3-methyl-butyl]-3-(m-tolyl)urea

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

Canonical_SMILES CC(C[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C)C

InChI 1/C26H33N3O3/c1-18(2)16-23(28-26(32)27-22-11-7-8-19(3)17-22)25(31)29-14-12-21(13-15-29)24(30)20-9-5-4-6-10-20/h4-11,17-18,21,23H,12-16H2,1-3H3,(H2,27,28,32)/f/h27-28H

InChI_3D 1S/C26H33N3O3/c1-18(2)16-23(28-26(32)27-22-11-7-8-19(3)17-22)25(31)29-14-12-21(13-15-29)24(30)20-9-5-4-6-10-20/h4-11,17-18,21,23H,12-16H2,1-3H3,(H2,27,28,32)/t23-/m0/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,7,5,6,8,16,17,18,19,24,9,26,11,10,20,12,25,13,14,15,28,29,27,30,31,32/E:(1,2)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;s16;s17;s13s16s17;s11;;;;s14s24;s22s23s24;s14s18s19;s12s15;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;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;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;3.0981,3.6444,0;2.0981,5.3764,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;-.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;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.6651,5.1264,0;1.8481,5.8094,0;2.5311,5.6264,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL105153;CHEMBL320901

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.sdf

Formula	C₂₆H₃₃N₃O₃
MW	435.57
InChIKey	MKSXYEGXLQLQEF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.0545
PSA	78.51
MR	131.594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.90344
PM7_Total_Energy_ev	-5084.63764
PM7_Electronic_Energy_ev	-45909.81126
PM7_Dipole_Debye	4.17392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	475.01
PM7_COSMO_Volue_cubic_ang	550.24
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.8296002860775586
OPENEYE_Name	1-[(1~{S})-1-(4-benzoylpiperidine-1-carbonyl)-3-methyl-butyl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CC(C)C)NC(=O)Nc3cccc(c3)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C)C
InChI	1/C26H33N3O3/c1-18(2)16-23(28-26(32)27-22-11-7-8-19(3)17-22)25(31)29-14-12-21(13-15-29)24(30)20-9-5-4-6-10-20/h4-11,17-18,21,23H,12-16H2,1-3H3,(H2,27,28,32)/f/h27-28H
InChI_3D	1S/C26H33N3O3/c1-18(2)16-23(28-26(32)27-22-11-7-8-19(3)17-22)25(31)29-14-12-21(13-15-29)24(30)20-9-5-4-6-10-20/h4-11,17-18,21,23H,12-16H2,1-3H3,(H2,27,28,32)/t23-/m0/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,7,5,6,8,16,17,18,19,24,9,26,11,10,20,12,25,13,14,15,28,29,27,30,31,32/E:(1,2)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;s16;s17;s13s16s17;s11;;;;s14s24;s22s23s24;s14s18s19;s12s15;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;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;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;3.0981,3.6444,0;2.0981,5.3764,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;-.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;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.6651,5.1264,0;1.8481,5.8094,0;2.5311,5.6264,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL105153;CHEMBL320901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105153.sdf