CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188478_p7 (2530469)

Formula C₂₃H₃₉ClN₄O₂

MW 439.04

InChIKey VBXKZEQHJAKOTG-LDKRHREWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.4977

PSA 83.27

MR 127.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.21855

PM7_Total_Energy_ev -4940.10231

PM7_Electronic_Energy_ev -50323.72207

PM7_Dipole_Debye 16.63745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.794

PM7_LUMO_Energy_ev -6.562

PM7_COSMO_Area_square_ang 429.03

PM7_COSMO_Volue_cubic_ang 566.56

PM7_Electron_Affinity_ev 6.562

PM7_Ionization_Energy_ev 14.794

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -10.678

PM7_Electronigativity_ev 10.678

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 13.85078765792031

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]-[(6-chloro-3-pyridyl)methyl]ammonium

SMILES c1cc(ncc1C[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+]Cc1ccc(nc1)Cl

InChI 1/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/p+2/fC23H39ClN4O2/h25,27-28H/q+2

InChI_3D 1S/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/p+2/t17-,18+,19+,20-/m0/s1

AuxInfo 1/1/N:16,17,18,7,8,9,10,1,2,11,19,3,21,12,20,4,14,15,22,13,5,6,23,30,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s4;;;s20s21;s16s17s18;s3d5;s12s13s20;s6s23;s19s21;d6;s22;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s29;s25;s27;/rC:5.1922,8.1017,0;5.5355,9.041,0;6.8202,7.5014,0;5.8295,7.3311,0;6.5261,9.2113,0;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;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;7.1735,8.4424,0;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;6.8694,10.1506,0;4.6994,8.017,0;5.2151,9.4249,0;7.1388,7.1161,0;-.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;5.951,6.2197,0;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 CHEMBL5188478_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.sdf

Formula	C₂₃H₃₉ClN₄O₂
MW	439.04
InChIKey	VBXKZEQHJAKOTG-LDKRHREWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.4977
PSA	83.27
MR	127.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.21855
PM7_Total_Energy_ev	-4940.10231
PM7_Electronic_Energy_ev	-50323.72207
PM7_Dipole_Debye	16.63745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.794
PM7_LUMO_Energy_ev	-6.562
PM7_COSMO_Area_square_ang	429.03
PM7_COSMO_Volue_cubic_ang	566.56
PM7_Electron_Affinity_ev	6.562
PM7_Ionization_Energy_ev	14.794
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-10.678
PM7_Electronigativity_ev	10.678
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	13.85078765792031
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]-[(6-chloro-3-pyridyl)methyl]ammonium
SMILES	c1cc(ncc1C[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+]Cc1ccc(nc1)Cl
InChI	1/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/p+2/fC23H39ClN4O2/h25,27-28H/q+2
InChI_3D	1S/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/p+2/t17-,18+,19+,20-/m0/s1
AuxInfo	1/1/N:16,17,18,7,8,9,10,1,2,11,19,3,21,12,20,4,14,15,22,13,5,6,23,30,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s4;;;s20s21;s16s17s18;s3d5;s12s13s20;s6s23;s19s21;d6;s22;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s29;s25;s27;/rC:5.1922,8.1017,0;5.5355,9.041,0;6.8202,7.5014,0;5.8295,7.3311,0;6.5261,9.2113,0;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;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;7.1735,8.4424,0;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;6.8694,10.1506,0;4.6994,8.017,0;5.2151,9.4249,0;7.1388,7.1161,0;-.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;5.951,6.2197,0;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	CHEMBL5188478_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p7.sdf