CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106838_s0_p0 (7255)

Formula C₂₉H₃₆N₄O₈

MW 568.63

InChIKey BGTHTPMAJDBVBB-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.47

logP 3.1949

PSA 167.35

MR 153.546

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.35386

PM7_Total_Energy_ev -7155.51168

PM7_Electronic_Energy_ev -66013.1086

PM7_Dipole_Debye 7.49885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 583.18

PM7_COSMO_Volue_cubic_ang 678.32

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.1717402597402597

OPENEYE_Name ethyl 2-[[1-[(2~{S})-2-[[4-(~{N}-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate

SMILES c1cc(ccc1C(=N)NC(=O)OCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)Cc3ccc(cc3)O

Canonical_SMILES CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=N)NC(=O)OCC)Cc1ccc(cc1)O

InChI 1/C29H36N4O8/c1-3-39-25(35)18-41-23-13-15-33(16-14-23)28(37)24(17-19-5-11-22(34)12-6-19)31-27(36)21-9-7-20(8-10-21)26(30)32-29(38)40-4-2/h5-12,23-24,34H,3-4,13-18H2,1-2H3,(H,31,36)(H2,30,32,38)/f/h30-32H

InChI_3D 1S/C29H36N4O8/c1-3-39-25(35)18-41-23-13-15-33(16-14-23)28(37)24(17-19-5-11-22(34)12-6-19)31-27(36)21-9-7-20(8-10-21)26(30)32-29(38)40-4-2/h5-12,23-24,34H,3-4,13-18H2,1-2H3,(H,31,36)(H2,30,32,38)/t24-/m0/s1

AuxInfo 1/1/N:23,24,27,28,5,6,1,2,3,4,7,8,18,19,20,21,25,26,11,9,10,12,22,29,16,13,14,15,17,30,33,32,31,38,36,34,35,37,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;s18;s19;s18s19;;;s11;s16;s23;s24;s15s25;w13;s15s20s21;s13s17;s14s29;d14;d15;d16;d17;s12;s16s27;s17s28;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s38;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.0508,-.8913,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;-3.1392,12.1797,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;-2.6392,11.3136,0;.866,3.5104,0;-3.6392,7.8495,0;0,2.0104,0;-2.1392,8.7156,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.9901,-1.2342,0;-3.6392,9.5816,0;5.2052,6.0156,0;1.8781,.0937,0;-2.1392,10.4476,0;.642,-.7667,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-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;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;1.9821,3.5774,0;1.4821,4.4434,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;5.2052,6.5156,0;

Duplicates CHEMBL106838_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.sdf

Formula	C₂₉H₃₆N₄O₈
MW	568.63
InChIKey	BGTHTPMAJDBVBB-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.47
logP	3.1949
PSA	167.35
MR	153.546
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.35386
PM7_Total_Energy_ev	-7155.51168
PM7_Electronic_Energy_ev	-66013.1086
PM7_Dipole_Debye	7.49885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	583.18
PM7_COSMO_Volue_cubic_ang	678.32
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.1717402597402597
OPENEYE_Name	ethyl 2-[[1-[(2~{S})-2-[[4-(~{N}-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=N)NC(=O)OCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)Cc3ccc(cc3)O
Canonical_SMILES	CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=N)NC(=O)OCC)Cc1ccc(cc1)O
InChI	1/C29H36N4O8/c1-3-39-25(35)18-41-23-13-15-33(16-14-23)28(37)24(17-19-5-11-22(34)12-6-19)31-27(36)21-9-7-20(8-10-21)26(30)32-29(38)40-4-2/h5-12,23-24,34H,3-4,13-18H2,1-2H3,(H,31,36)(H2,30,32,38)/f/h30-32H
InChI_3D	1S/C29H36N4O8/c1-3-39-25(35)18-41-23-13-15-33(16-14-23)28(37)24(17-19-5-11-22(34)12-6-19)31-27(36)21-9-7-20(8-10-21)26(30)32-29(38)40-4-2/h5-12,23-24,34H,3-4,13-18H2,1-2H3,(H,31,36)(H2,30,32,38)/t24-/m0/s1
AuxInfo	1/1/N:23,24,27,28,5,6,1,2,3,4,7,8,18,19,20,21,25,26,11,9,10,12,22,29,16,13,14,15,17,30,33,32,31,38,36,34,35,37,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;s18;s19;s18s19;;;s11;s16;s23;s24;s15s25;w13;s15s20s21;s13s17;s14s29;d14;d15;d16;d17;s12;s16s27;s17s28;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s38;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.0508,-.8913,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;-3.1392,12.1797,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;-2.6392,11.3136,0;.866,3.5104,0;-3.6392,7.8495,0;0,2.0104,0;-2.1392,8.7156,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.9901,-1.2342,0;-3.6392,9.5816,0;5.2052,6.0156,0;1.8781,.0937,0;-2.1392,10.4476,0;.642,-.7667,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-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;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;1.9821,3.5774,0;1.4821,4.4434,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;5.2052,6.5156,0;
Duplicates	CHEMBL106838_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106838_s0_p0.sdf