CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187086_p7 (2528973)

Formula C₂₄H₄₀ClN₃O₂

MW 438.05

InChIKey JZRSKEBQWDFWDB-PRDNFRHZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

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 4.11

logP 3.1027

PSA 70.38

MR 129.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.29647

PM7_Total_Energy_ev -4890.59853

PM7_Electronic_Energy_ev -50160.08383

PM7_Dipole_Debye 15.34839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.431

PM7_LUMO_Energy_ev -6.496

PM7_COSMO_Area_square_ang 432.46

PM7_COSMO_Volue_cubic_ang 572.85

PM7_Electron_Affinity_ev 6.496

PM7_Ionization_Energy_ev 14.431

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -10.4635

PM7_Electronigativity_ev 10.4635

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 13.79771042848141

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-chlorophenyl)methyl]ammonium

SMILES c1cc(ccc1C[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(cc1)Cl

InChI 1/C24H38ClN3O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16H2,1-3H3,(H,27,30)/p+2/fC24H40ClN3O2/h26-28H/q+2

InChI_3D 1S/C24H38ClN3O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16H2,1-3H3,(H,27,30)/p+2/t18-,19+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,30,27,26,25,29,28/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s7s24;s20s22;d7;s23;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;s26;s27;s29;s25;s27;/rC:5.1888,8.0989,0;6.8158,7.4963,0;5.538,9.0415,0;7.165,8.4389,0;5.8295,7.3311,0;6.5278,9.2163,0;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;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;6.8752,10.154,0;4.6961,8.0142,0;7.1344,7.111,0;5.2177,9.4255,0;7.6581,8.5214,0;-.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 CHEMBL5187086_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.sdf

Formula	C₂₄H₄₀ClN₃O₂
MW	438.05
InChIKey	JZRSKEBQWDFWDB-PRDNFRHZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
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	4.11
logP	3.1027
PSA	70.38
MR	129.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.29647
PM7_Total_Energy_ev	-4890.59853
PM7_Electronic_Energy_ev	-50160.08383
PM7_Dipole_Debye	15.34839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.431
PM7_LUMO_Energy_ev	-6.496
PM7_COSMO_Area_square_ang	432.46
PM7_COSMO_Volue_cubic_ang	572.85
PM7_Electron_Affinity_ev	6.496
PM7_Ionization_Energy_ev	14.431
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-10.4635
PM7_Electronigativity_ev	10.4635
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	13.79771042848141
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-chlorophenyl)methyl]ammonium
SMILES	c1cc(ccc1C[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(cc1)Cl
InChI	1/C24H38ClN3O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16H2,1-3H3,(H,27,30)/p+2/fC24H40ClN3O2/h26-28H/q+2
InChI_3D	1S/C24H38ClN3O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16H2,1-3H3,(H,27,30)/p+2/t18-,19+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,30,27,26,25,29,28/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s7s24;s20s22;d7;s23;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;s26;s27;s29;s25;s27;/rC:5.1888,8.0989,0;6.8158,7.4963,0;5.538,9.0415,0;7.165,8.4389,0;5.8295,7.3311,0;6.5278,9.2163,0;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;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;6.8752,10.154,0;4.6961,8.0142,0;7.1344,7.111,0;5.2177,9.4255,0;7.6581,8.5214,0;-.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	CHEMBL5187086_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187086_p7.sdf