CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105404 (5609)

Formula C₃₁H₃₃N₃O₅

MW 527.62

InChIKey CMYMFJIRDMYHDJ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 13

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 4.29

logP 5.1419

PSA 104.81

MR 152.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.87535

PM7_Total_Energy_ev -6288.69135

PM7_Electronic_Energy_ev -60956.45975

PM7_Dipole_Debye 4.63633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 524.17

PM7_COSMO_Volue_cubic_ang 647

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.86178775471934

OPENEYE_Name benzyl (3~{R})-4-(4-benzoyl-1-piperidyl)-3-(m-tolylcarbamoylamino)-4-oxo-butanoate

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

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CC(=O)OCc1ccccc1

InChI 1/C31H33N3O5/c1-22-9-8-14-26(19-22)32-31(38)33-27(20-28(35)39-21-23-10-4-2-5-11-23)30(37)34-17-15-25(16-18-34)29(36)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,32,33,38)/f/h32-33H

InChI_3D 1S/C31H33N3O5/c1-22-9-8-14-26(19-22)32-31(38)33-27(20-28(35)39-21-23-10-4-2-5-11-23)30(37)34-17-15-25(16-18-34)29(36)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,32,33,38)/t27-/m1/s1

AuxInfo 1/1/N:28,2,1,5,6,3,4,7,12,10,11,8,9,13,23,24,25,26,14,30,29,17,16,15,27,18,31,21,19,20,22,33,34,32,37,35,36,38,39/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;;s23;s24;s19s23s24;s17;s16;s21;s20s30;s20s25s26;s18s22;s22s31;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;s33;s34;/rC:.0912,-4.1695,0;-3.1392,8.7156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-2.1391,8.7185,0;-3.6417,7.851,0;4.3316,6.5233,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-1.6365,7.8479,0;-3.1391,6.9804,0;3.4641,7.0208,0;4.3316,5.5181,0;2.5966,5.5181,0;.7807,-2.281,0;-2.134,6.9745,0;2.5966,6.5233,0;3.4641,5.0104,0;1.1236,-1.3417,0;0,3.0104,0;-.134,5.2425,0;2.5981,3.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7313,7.0246,0;-1.634,6.1085,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;3.4641,4.0104,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;.366,6.1085,0;2.5981,2.5104,0;-1.134,5.2425,0;-.0802,-4.6392,0;-3.3892,9.1486,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-1.8898,9.1518,0;-4.1417,7.8517,0;4.7643,6.7739,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.1366,7.8494,0;-3.3904,6.5482,0;3.4641,7.5208,0;4.7653,5.2694,0;2.1629,5.2694,0;-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;1.9819,7.4572,0;1.4807,6.5919,0;1.2987,7.2752,0;-1.201,6.3585,0;-2.067,5.8585,0;.799,4.6264,0;-.067,4.1264,0;1.116,3.0774,0;3.8971,3.7604,0;1.7321,4.5104,0;

Duplicates CHEMBL105404

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.sdf

Formula	C₃₁H₃₃N₃O₅
MW	527.62
InChIKey	CMYMFJIRDMYHDJ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	13
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	4.29
logP	5.1419
PSA	104.81
MR	152.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.87535
PM7_Total_Energy_ev	-6288.69135
PM7_Electronic_Energy_ev	-60956.45975
PM7_Dipole_Debye	4.63633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	524.17
PM7_COSMO_Volue_cubic_ang	647
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.86178775471934
OPENEYE_Name	benzyl (3~{R})-4-(4-benzoyl-1-piperidyl)-3-(m-tolylcarbamoylamino)-4-oxo-butanoate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CC(=O)OCc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CC(=O)OCc1ccccc1
InChI	1/C31H33N3O5/c1-22-9-8-14-26(19-22)32-31(38)33-27(20-28(35)39-21-23-10-4-2-5-11-23)30(37)34-17-15-25(16-18-34)29(36)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,32,33,38)/f/h32-33H
InChI_3D	1S/C31H33N3O5/c1-22-9-8-14-26(19-22)32-31(38)33-27(20-28(35)39-21-23-10-4-2-5-11-23)30(37)34-17-15-25(16-18-34)29(36)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,32,33,38)/t27-/m1/s1
AuxInfo	1/1/N:28,2,1,5,6,3,4,7,12,10,11,8,9,13,23,24,25,26,14,30,29,17,16,15,27,18,31,21,19,20,22,33,34,32,37,35,36,38,39/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;;s23;s24;s19s23s24;s17;s16;s21;s20s30;s20s25s26;s18s22;s22s31;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;s33;s34;/rC:.0912,-4.1695,0;-3.1392,8.7156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-2.1391,8.7185,0;-3.6417,7.851,0;4.3316,6.5233,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-1.6365,7.8479,0;-3.1391,6.9804,0;3.4641,7.0208,0;4.3316,5.5181,0;2.5966,5.5181,0;.7807,-2.281,0;-2.134,6.9745,0;2.5966,6.5233,0;3.4641,5.0104,0;1.1236,-1.3417,0;0,3.0104,0;-.134,5.2425,0;2.5981,3.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7313,7.0246,0;-1.634,6.1085,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;3.4641,4.0104,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;.366,6.1085,0;2.5981,2.5104,0;-1.134,5.2425,0;-.0802,-4.6392,0;-3.3892,9.1486,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-1.8898,9.1518,0;-4.1417,7.8517,0;4.7643,6.7739,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.1366,7.8494,0;-3.3904,6.5482,0;3.4641,7.5208,0;4.7653,5.2694,0;2.1629,5.2694,0;-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;1.9819,7.4572,0;1.4807,6.5919,0;1.2987,7.2752,0;-1.201,6.3585,0;-2.067,5.8585,0;.799,4.6264,0;-.067,4.1264,0;1.116,3.0774,0;3.8971,3.7604,0;1.7321,4.5104,0;
Duplicates	CHEMBL105404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105404.sdf