CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191853_p0 (2534193)

Formula C₂₆H₄₂ClN₃O₂

MW 464.09

InChIKey HOHJUNBKAOXZGI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.7382

PSA 64.6

MR 137.337

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.58165

PM7_Total_Energy_ev -5177.9844

PM7_Electronic_Energy_ev -52594.8915

PM7_Dipole_Debye 6.70069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 470.58

PM7_COSMO_Volue_cubic_ang 617.7

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 2.40806218331269

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-3-[3-(4-chlorophenyl)propylamino]-2-hydroxy-propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1cc(ccc1CCCNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl

Canonical_SMILES O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCCCc1ccc(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)/f/h29H

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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2802,1.4624,0;10.4047,-.0356,0;12.148,.9551,0;11.2725,-.5428,0;10.4129,.9644,0;12.1486,-.05,0;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;9.5496,1.4691,0;8.6862,1.9737,0;4.3535,1.4968,0;7.8229,2.4783,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;13.0119,-.5546,0;11.2821,1.9623,0;9.97,-.2826,0;12.5816,1.2041,0;11.2684,-1.0428,0;-.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;9.2973,1.0374,0;9.8019,1.9007,0;8.4339,1.542,0;8.9385,2.4053,0;4.6012,1.0624,0;4.1058,1.9311,0;7.5706,2.0466,0;8.0752,2.91,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;

Duplicates CHEMBL5191853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.sdf

Formula	C₂₆H₄₂ClN₃O₂
MW	464.09
InChIKey	HOHJUNBKAOXZGI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.7382
PSA	64.6
MR	137.337
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.58165
PM7_Total_Energy_ev	-5177.9844
PM7_Electronic_Energy_ev	-52594.8915
PM7_Dipole_Debye	6.70069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	470.58
PM7_COSMO_Volue_cubic_ang	617.7
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	2.40806218331269
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-3-[3-(4-chlorophenyl)propylamino]-2-hydroxy-propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(ccc1CCCNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl
Canonical_SMILES	O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCCCc1ccc(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)/f/h29H
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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2802,1.4624,0;10.4047,-.0356,0;12.148,.9551,0;11.2725,-.5428,0;10.4129,.9644,0;12.1486,-.05,0;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;9.5496,1.4691,0;8.6862,1.9737,0;4.3535,1.4968,0;7.8229,2.4783,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;13.0119,-.5546,0;11.2821,1.9623,0;9.97,-.2826,0;12.5816,1.2041,0;11.2684,-1.0428,0;-.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;9.2973,1.0374,0;9.8019,1.9007,0;8.4339,1.542,0;8.9385,2.4053,0;4.6012,1.0624,0;4.1058,1.9311,0;7.5706,2.0466,0;8.0752,2.91,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;
Duplicates	CHEMBL5191853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191853_p0.sdf