CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100702_s0 (742)

Formula C₃₀H₃₁N₃O₅

MW 513.59

InChIKey WWJXDXQVSFLZSC-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

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 2.92

logP 3.7727

PSA 104.81

MR 145.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.97497

PM7_Total_Energy_ev -6138.65267

PM7_Electronic_Energy_ev -56386.92098

PM7_Dipole_Debye 3.12278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 531.05

PM7_COSMO_Volue_cubic_ang 633.82

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 2.6652459463841747

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{R})-2,5-dioxo-1-(2-phenylethyl)-4-piperidyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCN2C(=O)CC(C(=O)C2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@@H]1CC(=O)N(CC1=O)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C30H31N3O5/c34-27-20-33(17-16-22-10-4-1-5-11-22)28(35)19-25(27)31-29(36)26(18-23-12-6-2-7-13-23)32-30(37)38-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21H2,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C30H31N3O5/c34-27-20-33(17-16-22-10-4-1-5-11-22)28(35)19-25(27)31-29(36)26(18-23-12-6-2-7-13-23)32-30(37)38-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21H2,(H,31,36)(H,32,37)/t25-,26+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,29,27,24,23,28,16,17,18,25,30,19,20,21,22,32,33,31,34,35,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;s20;s19s24;s16;s17;s18;s26;s21s27;s20s23s29;s21s25;s22s30;d19;d20;d21;d22;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:0,7.0208,0;-1.6519,-5.6226,0;7.6626,-3.4818,0;.8675,6.5233,0;-.8675,6.5233,0;-.7135,-5.9682,0;-1.8275,-4.6381,0;6.8978,-4.1261,0;7.4928,-2.4963,0;.8675,5.5181,0;-.8675,5.5181,0;.0571,-5.3228,0;-1.0568,-3.9927,0;5.9535,-3.7814,0;6.5485,-2.1516,0;0,5.0104,0;-.1106,-4.3318,0;5.7741,-2.7924,0;.8675,.4975,0;-.8675,1.5027,0;.7807,-2.281,0;3.1287,-2.7486,0;.8675,1.5027,0;-.8675,.4975,0;;0,4.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.0104,0;1.4227,-3.0477,0;0,2.0104,0;1.1236,-1.3417,0;2.1894,-2.4056,0;1.7328,-.0038,0;-1.735,2.0001,0;-.2043,-2.4537,0;3.3014,-3.7336,0;3.8954,-2.1065,0;0,7.5208,0;-2.0353,-5.9436,0;8.1323,-3.6533,0;1.3002,6.7739,0;-1.3001,6.7739,0;-.6279,-6.4608,0;-2.2974,-4.4673,0;6.9848,-4.6185,0;7.8766,-2.1758,0;1.3012,5.2694,0;-1.3012,5.2694,0;.5263,-5.4957,0;-1.1446,-3.5004,0;5.5712,-4.1035,0;6.4636,-1.6589,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;.5,3.0104,0;-.5,3.0104,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;

Duplicates CHEMBL100702_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.sdf

Formula	C₃₀H₃₁N₃O₅
MW	513.59
InChIKey	WWJXDXQVSFLZSC-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
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	2.92
logP	3.7727
PSA	104.81
MR	145.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.97497
PM7_Total_Energy_ev	-6138.65267
PM7_Electronic_Energy_ev	-56386.92098
PM7_Dipole_Debye	3.12278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	531.05
PM7_COSMO_Volue_cubic_ang	633.82
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	2.6652459463841747
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{R})-2,5-dioxo-1-(2-phenylethyl)-4-piperidyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCN2C(=O)CC(C(=O)C2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@@H]1CC(=O)N(CC1=O)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C30H31N3O5/c34-27-20-33(17-16-22-10-4-1-5-11-22)28(35)19-25(27)31-29(36)26(18-23-12-6-2-7-13-23)32-30(37)38-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21H2,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C30H31N3O5/c34-27-20-33(17-16-22-10-4-1-5-11-22)28(35)19-25(27)31-29(36)26(18-23-12-6-2-7-13-23)32-30(37)38-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21H2,(H,31,36)(H,32,37)/t25-,26+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,29,27,24,23,28,16,17,18,25,30,19,20,21,22,32,33,31,34,35,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;s20;s19s24;s16;s17;s18;s26;s21s27;s20s23s29;s21s25;s22s30;d19;d20;d21;d22;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:0,7.0208,0;-1.6519,-5.6226,0;7.6626,-3.4818,0;.8675,6.5233,0;-.8675,6.5233,0;-.7135,-5.9682,0;-1.8275,-4.6381,0;6.8978,-4.1261,0;7.4928,-2.4963,0;.8675,5.5181,0;-.8675,5.5181,0;.0571,-5.3228,0;-1.0568,-3.9927,0;5.9535,-3.7814,0;6.5485,-2.1516,0;0,5.0104,0;-.1106,-4.3318,0;5.7741,-2.7924,0;.8675,.4975,0;-.8675,1.5027,0;.7807,-2.281,0;3.1287,-2.7486,0;.8675,1.5027,0;-.8675,.4975,0;;0,4.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.0104,0;1.4227,-3.0477,0;0,2.0104,0;1.1236,-1.3417,0;2.1894,-2.4056,0;1.7328,-.0038,0;-1.735,2.0001,0;-.2043,-2.4537,0;3.3014,-3.7336,0;3.8954,-2.1065,0;0,7.5208,0;-2.0353,-5.9436,0;8.1323,-3.6533,0;1.3002,6.7739,0;-1.3001,6.7739,0;-.6279,-6.4608,0;-2.2974,-4.4673,0;6.9848,-4.6185,0;7.8766,-2.1758,0;1.3012,5.2694,0;-1.3012,5.2694,0;.5263,-5.4957,0;-1.1446,-3.5004,0;5.5712,-4.1035,0;6.4636,-1.6589,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;.5,3.0104,0;-.5,3.0104,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;
Duplicates	CHEMBL100702_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100702_s0.sdf