CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106947_s0_p7 (7377)

Formula C₂₅H₃₇N₄O₇

MW 505.59

InChIKey ORLUYIVGBLIWDQ-GPXBREEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 3.2609

PSA 149.29

MR 137.612

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.51919

PM7_Total_Energy_ev -6376.94801

PM7_Electronic_Energy_ev -53895.64865

PM7_Dipole_Debye 25.27037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.318

PM7_LUMO_Energy_ev -5.014

PM7_COSMO_Area_square_ang 558.48

PM7_COSMO_Volue_cubic_ang 609.51

PM7_Electron_Affinity_ev 5.014

PM7_Ionization_Energy_ev 11.318

PM7_Energy_Gap_ev 6.304

PM7_Global_Hardness_ev 3.152

PM7_Global_Softness_ev 0.31725888324873097

PM7_Chemical_Potential_ev -8.166

PM7_Electronigativity_ev 8.166

PM7_Back_Donation_Energy_ev -0.788

PM7_Electrophilicity_ev 10.577975253807107

OPENEYE_Name [(butoxycarbonylamino)-[4-[[(1~{S})-2-[4-(2-ethoxy-2-oxo-ethoxy)-1-piperidyl]-1-methyl-2-oxo-ethyl]carbamoyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])NC(=O)OCCCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)C

Canonical_SMILES CCCCOC(=O)NC(=[NH2])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)/p+1/fC25H37N4O7/h27-28H,26H2/q+1

InChI_3D 1S/C25H37N4O7/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,4-6,11-16,26H2,1-3H3,(H,27,31)(H,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:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;s10;s17;s21;s18;s22;s9s19;d7;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;s26;/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;-2.3892,8.2825,0;

Duplicates CHEMBL106947_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.sdf

Formula	C₂₅H₃₇N₄O₇
MW	505.59
InChIKey	ORLUYIVGBLIWDQ-GPXBREEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	3.2609
PSA	149.29
MR	137.612
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.51919
PM7_Total_Energy_ev	-6376.94801
PM7_Electronic_Energy_ev	-53895.64865
PM7_Dipole_Debye	25.27037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.318
PM7_LUMO_Energy_ev	-5.014
PM7_COSMO_Area_square_ang	558.48
PM7_COSMO_Volue_cubic_ang	609.51
PM7_Electron_Affinity_ev	5.014
PM7_Ionization_Energy_ev	11.318
PM7_Energy_Gap_ev	6.304
PM7_Global_Hardness_ev	3.152
PM7_Global_Softness_ev	0.31725888324873097
PM7_Chemical_Potential_ev	-8.166
PM7_Electronigativity_ev	8.166
PM7_Back_Donation_Energy_ev	-0.788
PM7_Electrophilicity_ev	10.577975253807107
OPENEYE_Name	[(butoxycarbonylamino)-[4-[[(1~{S})-2-[4-(2-ethoxy-2-oxo-ethoxy)-1-piperidyl]-1-methyl-2-oxo-ethyl]carbamoyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])NC(=O)OCCCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)C
Canonical_SMILES	CCCCOC(=O)NC(=[NH2])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)/p+1/fC25H37N4O7/h27-28H,26H2/q+1
InChI_3D	1S/C25H37N4O7/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,4-6,11-16,26H2,1-3H3,(H,27,31)(H,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:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;s10;s17;s21;s18;s22;s9s19;d7;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;s26;/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;-2.3892,8.2825,0;
Duplicates	CHEMBL106947_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106947_s0_p7.sdf