CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102526 (2675)

Formula C₃₂H₃₆N₄O₅

MW 556.66

InChIKey CMUWMWYXXQZCFH-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 5.3608

PSA 116.84

MR 161.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.85708

PM7_Total_Energy_ev -6638.96072

PM7_Electronic_Energy_ev -66319.5383

PM7_Dipole_Debye 4.69371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 557.83

PM7_COSMO_Volue_cubic_ang 682.16

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.2611620322394934

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

SMILES c1ccc(cc1)COC(=O)CCC(C(=O)N2CCC(CC2)C(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)Nc1ccccc1)NC(=O)Nc1cccc(c1)C)OCc1ccccc1

InChI 1/C32H36N4O5/c1-23-9-8-14-27(21-23)34-32(40)35-28(15-16-29(37)41-22-24-10-4-2-5-11-24)31(39)36-19-17-25(18-20-36)30(38)33-26-12-6-3-7-13-26/h2-14,21,25,28H,15-20,22H2,1H3,(H,33,38)(H2,34,35,40)/f/h33-35H

InChI_3D 1S/C32H36N4O5/c1-23-9-8-14-27(21-23)34-32(40)35-28(15-16-29(37)41-22-24-10-4-2-5-11-24)31(39)36-19-17-25(18-20-36)30(38)33-26-12-6-3-7-13-26/h2-14,21,25,28H,15-20,22H2,1H3,(H,33,38)(H2,34,35,40)/t28-/m1/s1

AuxInfo 1/1/N:28,1,2,3,4,5,6,7,10,8,9,11,12,13,31,30,23,24,25,26,14,29,16,15,27,17,18,32,21,19,20,22,34,35,36,33,39,37,38,40,41/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;;;;;;;s23;s24;s19s23s24;s16;s15;s21;s30;s20s31;s20s25s26;s17s19;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;s36;/rC:6.9372,8.0156,0;2.7135,-4.589,0;6.9401,7.0156,0;6.0726,8.5181,0;3.0591,-3.6506,0;1.729,-4.7646,0;-3.6469,6.11,0;6.0696,6.513,0;5.2021,8.0155,0;-4.1444,5.2425,0;2.4137,-2.88,0;1.0836,-3.9939,0;-2.6417,6.11,0;-2.6417,4.375,0;5.1962,7.0104,0;-3.6469,4.375,0;1.4227,-3.0477,0;-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;.7807,-2.281,0;-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;7.3702,8.2656,0;3.0345,-4.9723,0;7.3735,6.7662,0;6.0733,9.0181,0;3.5517,-3.565,0;1.5582,-5.2345,0;-3.8975,6.5426,0;6.0711,6.013,0;4.7698,8.2668,0;-4.6444,5.2425,0;2.5866,-2.4108,0;.5914,-4.0817,0;-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;.2882,-2.3674,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL102526

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.sdf

Formula	C₃₂H₃₆N₄O₅
MW	556.66
InChIKey	CMUWMWYXXQZCFH-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	5.3608
PSA	116.84
MR	161.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.85708
PM7_Total_Energy_ev	-6638.96072
PM7_Electronic_Energy_ev	-66319.5383
PM7_Dipole_Debye	4.69371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	557.83
PM7_COSMO_Volue_cubic_ang	682.16
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.2611620322394934
OPENEYE_Name	benzyl (4~{R})-4-(m-tolylcarbamoylamino)-5-oxo-5-[4-(phenylcarbamoyl)-1-piperidyl]pentanoate
SMILES	c1ccc(cc1)COC(=O)CCC(C(=O)N2CCC(CC2)C(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)Nc1ccccc1)NC(=O)Nc1cccc(c1)C)OCc1ccccc1
InChI	1/C32H36N4O5/c1-23-9-8-14-27(21-23)34-32(40)35-28(15-16-29(37)41-22-24-10-4-2-5-11-24)31(39)36-19-17-25(18-20-36)30(38)33-26-12-6-3-7-13-26/h2-14,21,25,28H,15-20,22H2,1H3,(H,33,38)(H2,34,35,40)/f/h33-35H
InChI_3D	1S/C32H36N4O5/c1-23-9-8-14-27(21-23)34-32(40)35-28(15-16-29(37)41-22-24-10-4-2-5-11-24)31(39)36-19-17-25(18-20-36)30(38)33-26-12-6-3-7-13-26/h2-14,21,25,28H,15-20,22H2,1H3,(H,33,38)(H2,34,35,40)/t28-/m1/s1
AuxInfo	1/1/N:28,1,2,3,4,5,6,7,10,8,9,11,12,13,31,30,23,24,25,26,14,29,16,15,27,17,18,32,21,19,20,22,34,35,36,33,39,37,38,40,41/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;;;;;;;s23;s24;s19s23s24;s16;s15;s21;s30;s20s31;s20s25s26;s17s19;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;s36;/rC:6.9372,8.0156,0;2.7135,-4.589,0;6.9401,7.0156,0;6.0726,8.5181,0;3.0591,-3.6506,0;1.729,-4.7646,0;-3.6469,6.11,0;6.0696,6.513,0;5.2021,8.0155,0;-4.1444,5.2425,0;2.4137,-2.88,0;1.0836,-3.9939,0;-2.6417,6.11,0;-2.6417,4.375,0;5.1962,7.0104,0;-3.6469,4.375,0;1.4227,-3.0477,0;-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;.7807,-2.281,0;-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;7.3702,8.2656,0;3.0345,-4.9723,0;7.3735,6.7662,0;6.0733,9.0181,0;3.5517,-3.565,0;1.5582,-5.2345,0;-3.8975,6.5426,0;6.0711,6.013,0;4.7698,8.2668,0;-4.6444,5.2425,0;2.5866,-2.4108,0;.5914,-4.0817,0;-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;.2882,-2.3674,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL102526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102526.sdf