CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185249_p7 (2527010)

Formula C₂₆H₄₃N₃O₄

MW 461.64

InChIKey CJBVIOFPUXUSKT-VQJYRDLENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.2359

PSA 96.68

MR 136.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.02055

PM7_Total_Energy_ev -5500.43884

PM7_Electronic_Energy_ev -57298.43056

PM7_Dipole_Debye 17.60728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.781

PM7_LUMO_Energy_ev -6.478

PM7_COSMO_Area_square_ang 463.93

PM7_COSMO_Volue_cubic_ang 608.75

PM7_Electron_Affinity_ev 6.478

PM7_Ionization_Energy_ev 14.781

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -10.6295

PM7_Electronigativity_ev 10.6295

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 13.607885131880044

OPENEYE_Name [(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(4-methoxycarbonylphenyl)methyl]ammonium

SMILES c1cc(ccc1C(=O)OC)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O

Canonical_SMILES COC(=O)c1ccc(cc1)C[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O

InChI 1/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/p+2/fC26H43N3O4/h27-29H/q+2

InChI_3D 1S/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/p+2/t20-,21+,22+,23-/m0/s1

AuxInfo 1/1/N:18,19,20,21,9,10,11,12,3,4,1,2,13,22,24,14,23,6,5,16,17,25,15,8,7,26,29,28,27,32,31,30,33/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;;s8s13;s11s13;s12s14s16;;;;;s6;;;s23s24;s18s19s20;s14s15s23;s8s26;s22s24;d7;d8;s25;s7s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s32;s27;s29;/rC:7.1685,8.4484,0;5.5415,9.0511,0;6.8193,7.5058,0;5.1924,8.1085,0;6.5278,9.2163,0;5.8295,7.3311,0;7.1357,10.8573,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.5115,11.459,0;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;8.1215,11.0254,0;4.8006,-1.1287,0;3.5023,3.9275,0;6.4973,11.627,0;7.6613,8.5332,0;5.2229,9.4364,0;7.1397,7.1219,0;4.6992,8.0259,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;5.4275,11.9519,0;5.5955,10.9661,0;5.0186,11.375,0;5.951,6.2197,0;5.0133,6.567,0;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6036,5.2819,0;3.1175,3.6083,0;3.9768,.9121,0;4.6659,5.6293,0;

Duplicates CHEMBL5185249_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.sdf

Formula	C₂₆H₄₃N₃O₄
MW	461.64
InChIKey	CJBVIOFPUXUSKT-VQJYRDLENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.2359
PSA	96.68
MR	136.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.02055
PM7_Total_Energy_ev	-5500.43884
PM7_Electronic_Energy_ev	-57298.43056
PM7_Dipole_Debye	17.60728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.781
PM7_LUMO_Energy_ev	-6.478
PM7_COSMO_Area_square_ang	463.93
PM7_COSMO_Volue_cubic_ang	608.75
PM7_Electron_Affinity_ev	6.478
PM7_Ionization_Energy_ev	14.781
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-10.6295
PM7_Electronigativity_ev	10.6295
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	13.607885131880044
OPENEYE_Name	[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(4-methoxycarbonylphenyl)methyl]ammonium
SMILES	c1cc(ccc1C(=O)OC)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O
Canonical_SMILES	COC(=O)c1ccc(cc1)C[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/p+2/fC26H43N3O4/h27-29H/q+2
InChI_3D	1S/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/p+2/t20-,21+,22+,23-/m0/s1
AuxInfo	1/1/N:18,19,20,21,9,10,11,12,3,4,1,2,13,22,24,14,23,6,5,16,17,25,15,8,7,26,29,28,27,32,31,30,33/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;;s8s13;s11s13;s12s14s16;;;;;s6;;;s23s24;s18s19s20;s14s15s23;s8s26;s22s24;d7;d8;s25;s7s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s32;s27;s29;/rC:7.1685,8.4484,0;5.5415,9.0511,0;6.8193,7.5058,0;5.1924,8.1085,0;6.5278,9.2163,0;5.8295,7.3311,0;7.1357,10.8573,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.5115,11.459,0;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;8.1215,11.0254,0;4.8006,-1.1287,0;3.5023,3.9275,0;6.4973,11.627,0;7.6613,8.5332,0;5.2229,9.4364,0;7.1397,7.1219,0;4.6992,8.0259,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;5.4275,11.9519,0;5.5955,10.9661,0;5.0186,11.375,0;5.951,6.2197,0;5.0133,6.567,0;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6036,5.2819,0;3.1175,3.6083,0;3.9768,.9121,0;4.6659,5.6293,0;
Duplicates	CHEMBL5185249_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p7.sdf