CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105527 (5734)

Formula C₃₀H₃₃N₃O₃

MW 483.61

InChIKey AZOSVFXKJSCQGZ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

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 4.87

logP 5.6412

PSA 78.51

MR 146.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.30283

PM7_Total_Energy_ev -5575.37347

PM7_Electronic_Energy_ev -53431.92494

PM7_Dipole_Debye 5.62442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 497.48

PM7_COSMO_Volue_cubic_ang 600.73

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.810051845065083

OPENEYE_Name 1-[(1~{R})-1-(4-benzoylpiperidine-1-carbonyl)-3-phenyl-propyl]-3-(m-tolyl)urea

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CCc1ccccc1)Nc1cccc(c1)C

InChI 1/C30H33N3O3/c1-22-9-8-14-26(21-22)31-30(36)32-27(16-15-23-10-4-2-5-11-23)29(35)33-19-17-25(18-20-33)28(34)24-12-6-3-7-13-24/h2-14,21,25,27H,15-20H2,1H3,(H2,31,32,36)/f/h31-32H

InChI_3D 1S/C30H33N3O3/c1-22-9-8-14-26(21-22)31-30(36)32-27(16-15-23-10-4-2-5-11-23)29(35)33-19-17-25(18-20-33)28(34)24-12-6-3-7-13-24/h2-14,21,25,27H,15-20H2,1H3,(H2,31,32,36)/t27-/m1/s1

AuxInfo 1/1/N:27,2,1,5,6,3,4,7,12,10,11,8,9,13,28,29,22,23,24,25,14,17,16,15,26,18,30,19,20,21,32,33,31,34,35,36/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;s28;s20s29;s20s24s25;s18s21;s21s30;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:.0912,-4.1695,0;5.2052,6.0156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;5.2081,5.0156,0;4.3406,6.5181,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.3375,4.513,0;3.47,6.0155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;3.4641,5.0104,0;-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;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;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;5.6382,6.2656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;5.6414,4.7662,0;4.3413,7.0181,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;4.339,4.013,0;3.0378,6.2668,0;-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;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL105527

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.sdf

Formula	C₃₀H₃₃N₃O₃
MW	483.61
InChIKey	AZOSVFXKJSCQGZ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
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	4.87
logP	5.6412
PSA	78.51
MR	146.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.30283
PM7_Total_Energy_ev	-5575.37347
PM7_Electronic_Energy_ev	-53431.92494
PM7_Dipole_Debye	5.62442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	497.48
PM7_COSMO_Volue_cubic_ang	600.73
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.810051845065083
OPENEYE_Name	1-[(1~{R})-1-(4-benzoylpiperidine-1-carbonyl)-3-phenyl-propyl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CCc1ccccc1)Nc1cccc(c1)C
InChI	1/C30H33N3O3/c1-22-9-8-14-26(21-22)31-30(36)32-27(16-15-23-10-4-2-5-11-23)29(35)33-19-17-25(18-20-33)28(34)24-12-6-3-7-13-24/h2-14,21,25,27H,15-20H2,1H3,(H2,31,32,36)/f/h31-32H
InChI_3D	1S/C30H33N3O3/c1-22-9-8-14-26(21-22)31-30(36)32-27(16-15-23-10-4-2-5-11-23)29(35)33-19-17-25(18-20-33)28(34)24-12-6-3-7-13-24/h2-14,21,25,27H,15-20H2,1H3,(H2,31,32,36)/t27-/m1/s1
AuxInfo	1/1/N:27,2,1,5,6,3,4,7,12,10,11,8,9,13,28,29,22,23,24,25,14,17,16,15,26,18,30,19,20,21,32,33,31,34,35,36/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;s28;s20s29;s20s24s25;s18s21;s21s30;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:.0912,-4.1695,0;5.2052,6.0156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;5.2081,5.0156,0;4.3406,6.5181,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.3375,4.513,0;3.47,6.0155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;3.4641,5.0104,0;-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;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;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;5.6382,6.2656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;5.6414,4.7662,0;4.3413,7.0181,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;4.339,4.013,0;3.0378,6.2668,0;-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;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL105527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105527.sdf