CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103276 (3377)

Formula C₃₂H₃₅N₃O₅

MW 541.65

InChIKey DUPJRHKBDSHZPG-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.44

logP 5.532

PSA 104.81

MR 157.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.45222

PM7_Total_Energy_ev -6438.74342

PM7_Electronic_Energy_ev -63887.52933

PM7_Dipole_Debye 4.54578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 541.45

PM7_COSMO_Volue_cubic_ang 666.69

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.8219825043739064

OPENEYE_Name benzyl (4~{R})-5-(4-benzoyl-1-piperidyl)-4-(m-tolylcarbamoylamino)-5-oxo-pentanoate

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCC(=O)OCc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C)OCc1ccccc1

InChI 1/C32H35N3O5/c1-23-9-8-14-27(21-23)33-32(39)34-28(15-16-29(36)40-22-24-10-4-2-5-11-24)31(38)35-19-17-26(18-20-35)30(37)25-12-6-3-7-13-25/h2-14,21,26,28H,15-20,22H2,1H3,(H2,33,34,39)/f/h33-34H

InChI_3D 1S/C32H35N3O5/c1-23-9-8-14-27(21-23)33-32(39)34-28(15-16-29(36)40-22-24-10-4-2-5-11-24)31(38)35-19-17-26(18-20-35)30(37)25-12-6-3-7-13-25/h2-14,21,26,28H,15-20,22H2,1H3,(H2,33,34,39)/t28-/m1/s1

AuxInfo 1/1/N:28,2,1,5,6,3,4,7,12,10,11,8,9,13,31,30,23,24,25,26,14,29,17,16,15,27,18,32,21,19,20,22,34,35,33,38,36,37,39,40/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;;s23;s24;s19s23s24;s17;s16;s21;s30;s20s31;s20s25s26;s18s22;s22s32;d19;d20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:.0912,-4.1695,0;6.9372,8.0156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;6.9401,7.0156,0;6.0726,8.5181,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;6.0696,6.513,0;5.2021,8.0155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;5.1962,7.0104,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;3.4641,5.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;4.3301,6.5104,0;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;4.3301,4.5104,0;-1.134,3.5104,0;3.4641,6.0104,0;-.0802,-4.6392,0;7.3702,8.2656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;7.3735,6.7662,0;6.0733,9.0181,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.0711,6.013,0;4.7698,8.2668,0;-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;4.5801,6.0774,0;4.0801,6.9434,0;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 CHEMBL103276

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.sdf

Formula	C₃₂H₃₅N₃O₅
MW	541.65
InChIKey	DUPJRHKBDSHZPG-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.44
logP	5.532
PSA	104.81
MR	157.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.45222
PM7_Total_Energy_ev	-6438.74342
PM7_Electronic_Energy_ev	-63887.52933
PM7_Dipole_Debye	4.54578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	541.45
PM7_COSMO_Volue_cubic_ang	666.69
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.8219825043739064
OPENEYE_Name	benzyl (4~{R})-5-(4-benzoyl-1-piperidyl)-4-(m-tolylcarbamoylamino)-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCC(=O)OCc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C)OCc1ccccc1
InChI	1/C32H35N3O5/c1-23-9-8-14-27(21-23)33-32(39)34-28(15-16-29(36)40-22-24-10-4-2-5-11-24)31(38)35-19-17-26(18-20-35)30(37)25-12-6-3-7-13-25/h2-14,21,26,28H,15-20,22H2,1H3,(H2,33,34,39)/f/h33-34H
InChI_3D	1S/C32H35N3O5/c1-23-9-8-14-27(21-23)33-32(39)34-28(15-16-29(36)40-22-24-10-4-2-5-11-24)31(38)35-19-17-26(18-20-35)30(37)25-12-6-3-7-13-25/h2-14,21,26,28H,15-20,22H2,1H3,(H2,33,34,39)/t28-/m1/s1
AuxInfo	1/1/N:28,2,1,5,6,3,4,7,12,10,11,8,9,13,31,30,23,24,25,26,14,29,17,16,15,27,18,32,21,19,20,22,34,35,33,38,36,37,39,40/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;;s23;s24;s19s23s24;s17;s16;s21;s30;s20s31;s20s25s26;s18s22;s22s32;d19;d20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:.0912,-4.1695,0;6.9372,8.0156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;6.9401,7.0156,0;6.0726,8.5181,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;6.0696,6.513,0;5.2021,8.0155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;5.1962,7.0104,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;3.4641,5.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;4.3301,6.5104,0;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;4.3301,4.5104,0;-1.134,3.5104,0;3.4641,6.0104,0;-.0802,-4.6392,0;7.3702,8.2656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;7.3735,6.7662,0;6.0733,9.0181,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.0711,6.013,0;4.7698,8.2668,0;-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;4.5801,6.0774,0;4.0801,6.9434,0;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	CHEMBL103276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103276.sdf