CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189136_p7 (2531183)

Formula C₂₃H₄₀N₄O₂

MW 404.59

InChIKey YSVRYWRHIGAXSN-RFEGJEGSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 29

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 2.24

logP 1.8443

PSA 83.27

MR 122.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.47382

PM7_Total_Energy_ev -4686.91311

PM7_Electronic_Energy_ev -47698.94353

PM7_Dipole_Debye 8.75349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.291

PM7_LUMO_Energy_ev -6.331

PM7_COSMO_Area_square_ang 417.82

PM7_COSMO_Volue_cubic_ang 542.51

PM7_Electron_Affinity_ev 6.331

PM7_Ionization_Energy_ev 15.291

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -10.811

PM7_Electronigativity_ev 10.811

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 13.044388504464285

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]-(2-pyridylmethyl)ammonium

SMILES c1ccnc(c1)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O

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+]Cc1ccccn1

InChI 1/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/p+2/fC23H40N4O2/h24,26-27H/q+2

InChI_3D 1S/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/p+2/t17-,18+,20+,21-/m0/s1

AuxInfo 1/1/N:16,17,18,7,8,1,2,9,10,3,4,11,19,21,12,20,14,15,5,22,13,6,23,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s5;;;s20s21;s16s17s18;d4s5;s12s13s20;s6s23;s19s21;d6;s22;s1;s2;s3;s4;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:5.5328,9.0407,0;6.5176,9.2145,0;5.1855,8.1029,0;7.1616,8.4427,0;5.8295,7.3311,0;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;6.8208,7.4971,0;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;5.2125,9.4246,0;6.6892,9.6841,0;4.6927,8.0181,0;7.654,8.5296,0;-.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 CHEMBL5189136_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.sdf

Formula	C₂₃H₄₀N₄O₂
MW	404.59
InChIKey	YSVRYWRHIGAXSN-RFEGJEGSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	29
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	2.24
logP	1.8443
PSA	83.27
MR	122.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.47382
PM7_Total_Energy_ev	-4686.91311
PM7_Electronic_Energy_ev	-47698.94353
PM7_Dipole_Debye	8.75349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.291
PM7_LUMO_Energy_ev	-6.331
PM7_COSMO_Area_square_ang	417.82
PM7_COSMO_Volue_cubic_ang	542.51
PM7_Electron_Affinity_ev	6.331
PM7_Ionization_Energy_ev	15.291
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-10.811
PM7_Electronigativity_ev	10.811
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	13.044388504464285
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]-(2-pyridylmethyl)ammonium
SMILES	c1ccnc(c1)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O
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+]Cc1ccccn1
InChI	1/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/p+2/fC23H40N4O2/h24,26-27H/q+2
InChI_3D	1S/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/p+2/t17-,18+,20+,21-/m0/s1
AuxInfo	1/1/N:16,17,18,7,8,1,2,9,10,3,4,11,19,21,12,20,14,15,5,22,13,6,23,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s5;;;s20s21;s16s17s18;d4s5;s12s13s20;s6s23;s19s21;d6;s22;s1;s2;s3;s4;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:5.5328,9.0407,0;6.5176,9.2145,0;5.1855,8.1029,0;7.1616,8.4427,0;5.8295,7.3311,0;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;6.8208,7.4971,0;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;5.2125,9.4246,0;6.6892,9.6841,0;4.6927,8.0181,0;7.654,8.5296,0;-.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	CHEMBL5189136_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p7.sdf