CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191853_p7 (2534194)

Formula C₂₆H₄₄ClN₃O₂

MW 466.11

InChIKey HOHJUNBKAOXZGI-BNQPTVRNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.5353

PSA 70.38

MR 139.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.96766

PM7_Total_Energy_ev -5190.7232

PM7_Electronic_Energy_ev -54458.03883

PM7_Dipole_Debye 12.59578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.163

PM7_LUMO_Energy_ev -6.269

PM7_COSMO_Area_square_ang 462.83

PM7_COSMO_Volue_cubic_ang 624.21

PM7_Electron_Affinity_ev 6.269

PM7_Ionization_Energy_ev 14.163

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -10.216

PM7_Electronigativity_ev 10.216

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 13.221010387636179

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]-[3-(4-chlorophenyl)propyl]ammonium

SMILES c1cc(ccc1CCC[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl

Canonical_SMILES O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]CCCc1ccc(cc1)Cl

InChI 1/C26H42ClN3O2/c1-26(2,3)29-25(32)24-15-20-8-4-5-9-21(20)17-30(24)18-23(31)16-28-14-6-7-19-10-12-22(27)13-11-19/h10-13,20-21,23-24,28,31H,4-9,14-18H2,1-3H3,(H,29,32)/p+2/fC26H44ClN3O2/h28-30H/q+2

InChI_3D 1S/C26H42ClN3O2/c1-26(2,3)29-25(32)24-15-20-8-4-5-9-21(20)17-30(24)18-23(31)16-28-14-6-7-19-10-12-22(27)13-11-19/h10-13,20-21,23-24,28,31H,4-9,14-18H2,1-3H3,(H,29,32)/p+2/t20-,21+,23+,24-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,21,20,10,11,1,2,3,4,23,12,24,13,22,5,15,16,6,25,14,7,26,32,29,28,27,31,30/E:(1,2,3)(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;s20;;s21;;s22s24;s17s18s19;s13s14s22;s7s26;s23s24;d7;s25;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s31;s27;s29;/rC:5.8836,9.9744,0;7.5105,9.3717,0;6.2327,10.917,0;7.8597,10.3143,0;6.5242,9.2065,0;7.2226,11.0918,0;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;6.1769,8.2688,0;5.8295,7.3311,0;4.0927,2.6424,0;5.4821,6.3934,0;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;4.8006,-1.1287,0;3.5023,3.9275,0;7.5699,12.0295,0;5.3908,9.8897,0;7.8292,8.9864,0;5.9124,11.3009,0;8.3528,10.3969,0;-.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;6.6457,8.0951,0;5.708,8.4425,0;6.2984,7.1574,0;5.3606,7.5048,0;4.5616,2.4687,0;3.6238,2.8161,0;5.951,6.2197,0;5.0133,6.567,0;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 CHEMBL5191853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.sdf

Formula	C₂₆H₄₄ClN₃O₂
MW	466.11
InChIKey	HOHJUNBKAOXZGI-BNQPTVRNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.5353
PSA	70.38
MR	139.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.96766
PM7_Total_Energy_ev	-5190.7232
PM7_Electronic_Energy_ev	-54458.03883
PM7_Dipole_Debye	12.59578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.163
PM7_LUMO_Energy_ev	-6.269
PM7_COSMO_Area_square_ang	462.83
PM7_COSMO_Volue_cubic_ang	624.21
PM7_Electron_Affinity_ev	6.269
PM7_Ionization_Energy_ev	14.163
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-10.216
PM7_Electronigativity_ev	10.216
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	13.221010387636179
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]-[3-(4-chlorophenyl)propyl]ammonium
SMILES	c1cc(ccc1CCC[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl
Canonical_SMILES	O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]CCCc1ccc(cc1)Cl
InChI	1/C26H42ClN3O2/c1-26(2,3)29-25(32)24-15-20-8-4-5-9-21(20)17-30(24)18-23(31)16-28-14-6-7-19-10-12-22(27)13-11-19/h10-13,20-21,23-24,28,31H,4-9,14-18H2,1-3H3,(H,29,32)/p+2/fC26H44ClN3O2/h28-30H/q+2
InChI_3D	1S/C26H42ClN3O2/c1-26(2,3)29-25(32)24-15-20-8-4-5-9-21(20)17-30(24)18-23(31)16-28-14-6-7-19-10-12-22(27)13-11-19/h10-13,20-21,23-24,28,31H,4-9,14-18H2,1-3H3,(H,29,32)/p+2/t20-,21+,23+,24-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,21,20,10,11,1,2,3,4,23,12,24,13,22,5,15,16,6,25,14,7,26,32,29,28,27,31,30/E:(1,2,3)(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;s20;;s21;;s22s24;s17s18s19;s13s14s22;s7s26;s23s24;d7;s25;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s31;s27;s29;/rC:5.8836,9.9744,0;7.5105,9.3717,0;6.2327,10.917,0;7.8597,10.3143,0;6.5242,9.2065,0;7.2226,11.0918,0;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;6.1769,8.2688,0;5.8295,7.3311,0;4.0927,2.6424,0;5.4821,6.3934,0;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;4.8006,-1.1287,0;3.5023,3.9275,0;7.5699,12.0295,0;5.3908,9.8897,0;7.8292,8.9864,0;5.9124,11.3009,0;8.3528,10.3969,0;-.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;6.6457,8.0951,0;5.708,8.4425,0;6.2984,7.1574,0;5.3606,7.5048,0;4.5616,2.4687,0;3.6238,2.8161,0;5.951,6.2197,0;5.0133,6.567,0;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	CHEMBL5191853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p7.sdf