CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106947_s0_p0 (7376)

Formula C₂₅H₃₆N₄O₇

MW 504.58

InChIKey ORLUYIVGBLIWDQ-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 3.0467

PSA 147.12

MR 136.65

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.96129

PM7_Total_Energy_ev -6369.42902

PM7_Electronic_Energy_ev -53447.06126

PM7_Dipole_Debye 9.10011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 556.37

PM7_COSMO_Volue_cubic_ang 607.39

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 3.207508277392195

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

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

Canonical_SMILES CCCCOC(=O)NC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)OCC)C

InChI 1/C25H36N4O7/c1-4-6-15-35-25(33)28-22(26)18-7-9-19(10-8-18)23(31)27-17(3)24(32)29-13-11-20(12-14-29)36-16-21(30)34-5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,27,31)(H2,26,28,33)/f/h26-28H

InChI_3D 1S/C25H36N4O7/c1-4-6-15-35-25(33)28-22(26)18-7-9-19(10-8-18)23(31)27-17(3)24(32)29-13-11-20(12-14-29)36-16-21(30)34-5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,27,31)(H2,26,28,33)/t17-/m0/s1

AuxInfo 1/1/N:17,18,19,21,23,22,1,2,3,4,12,13,14,15,24,20,25,5,6,16,10,7,8,9,11,26,29,28,27,32,30,31,33,34,35,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;s10;s17;s21;s18;s22;s9s19;w7;s9s14s15;s7s11;s8s25;d8;d9;d10;d11;s10s23;s11s24;s16s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.0508,-.8913,0;-1.1392,10.4476,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.6392,14.7777,0;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;-2.1392,13.9117,0;-1.6392,13.0457,0;2.6447,.7357,0;-1.1392,12.1797,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;2.9901,-1.2342,0;-2.1392,10.4476,0;1.8781,.0937,0;-.6392,11.3136,0;.642,-.7667,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-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;-2.2062,15.0277,0;-3.0722,14.5277,0;-2.8892,15.2107,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.9008,-1.8544,0;1.6051,-1.9167,0;-2.5722,13.6617,0;-1.7062,14.1617,0;-2.0722,12.7957,0;-1.2062,13.2957,0;2.9658,.3524,0;2.3237,1.1191,0;-1.5722,11.9297,0;-.7062,12.4297,0;1.116,3.0774,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;

Duplicates CHEMBL106947_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.sdf

Formula	C₂₅H₃₆N₄O₇
MW	504.58
InChIKey	ORLUYIVGBLIWDQ-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	3.0467
PSA	147.12
MR	136.65
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.96129
PM7_Total_Energy_ev	-6369.42902
PM7_Electronic_Energy_ev	-53447.06126
PM7_Dipole_Debye	9.10011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	556.37
PM7_COSMO_Volue_cubic_ang	607.39
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	3.207508277392195
OPENEYE_Name	ethyl 2-[[1-[(2~{S})-2-[[4-(~{N}-butoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=N)NC(=O)OCCCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)C
Canonical_SMILES	CCCCOC(=O)NC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)OCC)C
InChI	1/C25H36N4O7/c1-4-6-15-35-25(33)28-22(26)18-7-9-19(10-8-18)23(31)27-17(3)24(32)29-13-11-20(12-14-29)36-16-21(30)34-5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,27,31)(H2,26,28,33)/f/h26-28H
InChI_3D	1S/C25H36N4O7/c1-4-6-15-35-25(33)28-22(26)18-7-9-19(10-8-18)23(31)27-17(3)24(32)29-13-11-20(12-14-29)36-16-21(30)34-5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,27,31)(H2,26,28,33)/t17-/m0/s1
AuxInfo	1/1/N:17,18,19,21,23,22,1,2,3,4,12,13,14,15,24,20,25,5,6,16,10,7,8,9,11,26,29,28,27,32,30,31,33,34,35,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;s10;s17;s21;s18;s22;s9s19;w7;s9s14s15;s7s11;s8s25;d8;d9;d10;d11;s10s23;s11s24;s16s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.0508,-.8913,0;-1.1392,10.4476,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.6392,14.7777,0;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;-2.1392,13.9117,0;-1.6392,13.0457,0;2.6447,.7357,0;-1.1392,12.1797,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;2.9901,-1.2342,0;-2.1392,10.4476,0;1.8781,.0937,0;-.6392,11.3136,0;.642,-.7667,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-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;-2.2062,15.0277,0;-3.0722,14.5277,0;-2.8892,15.2107,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.9008,-1.8544,0;1.6051,-1.9167,0;-2.5722,13.6617,0;-1.7062,14.1617,0;-2.0722,12.7957,0;-1.2062,13.2957,0;2.9658,.3524,0;2.3237,1.1191,0;-1.5722,11.9297,0;-.7062,12.4297,0;1.116,3.0774,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;
Duplicates	CHEMBL106947_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p0.sdf