CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186726_p7 (2528598)

Formula C₂₅H₄₂ClN₃O₃

MW 468.08

InChIKey SVTKTKWGWADXAH-JEKQZKRTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.6361

PSA 90.61

MR 135.912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.5564

PM7_Total_Energy_ev -5335.80758

PM7_Electronic_Energy_ev -55605.80083

PM7_Dipole_Debye 8.00509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.452

PM7_LUMO_Energy_ev -6.318

PM7_COSMO_Area_square_ang 460.82

PM7_COSMO_Volue_cubic_ang 602.29

PM7_Electron_Affinity_ev 6.318

PM7_Ionization_Energy_ev 14.452

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -10.385

PM7_Electronigativity_ev 10.385

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 13.258940865502828

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]-[(1~{S})-1-(4-chlorophenyl)-2-hydroxy-ethyl]ammonium

SMILES c1cc(ccc1C(CO)[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl

Canonical_SMILES OC[C@H](c1ccc(cc1)Cl)[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O

InChI 1/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/p+2/fC25H42ClN3O3/h27-29H/q+2

InChI_3D 1S/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/p+2/t18-,19+,21+,22+,23-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,21,13,20,22,5,15,16,6,24,23,14,7,25,32,28,27,26,30,31,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;;;s5s22;s20s21;s17s18s19;s13s14s20;s7s25;s21s23;d7;s22;s24;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;s24;s27;s28;s30;s31;s26;s28;/rC:3.0732,6.3606,0;3.6759,7.9875,0;2.1306,6.7097,0;2.7333,8.3367,0;3.8411,7.0012,0;1.9559,7.6996,0;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;4.0927,2.6424,0;4.7874,4.5179,0;5.8295,7.3311,0;5.4821,6.3934,0;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;6.1769,8.2688,0;3.5023,3.9275,0;1.0182,8.0469,0;3.158,5.8678,0;4.0612,8.3062,0;1.7467,6.3894,0;2.6507,8.8298,0;-.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;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;5.3606,7.5048,0;6.2984,7.1574,0;5.951,6.2197,0;4.9089,3.4065,0;2.6775,-1.6214,0;4.6659,5.6293,0;5.8577,8.6537,0;3.1175,3.6083,0;3.9768,.9121,0;5.6036,5.2819,0;

Duplicates CHEMBL5186726_p7;CHEMBL5188576_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.sdf

Formula	C₂₅H₄₂ClN₃O₃
MW	468.08
InChIKey	SVTKTKWGWADXAH-JEKQZKRTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.6361
PSA	90.61
MR	135.912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.5564
PM7_Total_Energy_ev	-5335.80758
PM7_Electronic_Energy_ev	-55605.80083
PM7_Dipole_Debye	8.00509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.452
PM7_LUMO_Energy_ev	-6.318
PM7_COSMO_Area_square_ang	460.82
PM7_COSMO_Volue_cubic_ang	602.29
PM7_Electron_Affinity_ev	6.318
PM7_Ionization_Energy_ev	14.452
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-10.385
PM7_Electronigativity_ev	10.385
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	13.258940865502828
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]-[(1~{S})-1-(4-chlorophenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc(ccc1C(CO)[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl
Canonical_SMILES	OC[C@H](c1ccc(cc1)Cl)[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/p+2/fC25H42ClN3O3/h27-29H/q+2
InChI_3D	1S/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/p+2/t18-,19+,21+,22+,23-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,21,13,20,22,5,15,16,6,24,23,14,7,25,32,28,27,26,30,31,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;;;s5s22;s20s21;s17s18s19;s13s14s20;s7s25;s21s23;d7;s22;s24;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;s24;s27;s28;s30;s31;s26;s28;/rC:3.0732,6.3606,0;3.6759,7.9875,0;2.1306,6.7097,0;2.7333,8.3367,0;3.8411,7.0012,0;1.9559,7.6996,0;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;4.0927,2.6424,0;4.7874,4.5179,0;5.8295,7.3311,0;5.4821,6.3934,0;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;6.1769,8.2688,0;3.5023,3.9275,0;1.0182,8.0469,0;3.158,5.8678,0;4.0612,8.3062,0;1.7467,6.3894,0;2.6507,8.8298,0;-.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;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;5.3606,7.5048,0;6.2984,7.1574,0;5.951,6.2197,0;4.9089,3.4065,0;2.6775,-1.6214,0;4.6659,5.6293,0;5.8577,8.6537,0;3.1175,3.6083,0;3.9768,.9121,0;5.6036,5.2819,0;
Duplicates	CHEMBL5186726_p7;CHEMBL5188576_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p7.sdf