CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196841_m2_s0_p7 (2539682)

Formula C₃₂H₄₂FN₂O₂

MW 505.7

InChIKey XXBAYVUJUAKTFU-WULNVZKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.49

logP 8.3036

PSA 45.93

MR 157.964

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.62349

PM7_Total_Energy_ev -5920.30118

PM7_Electronic_Energy_ev -60243.60158

PM7_Dipole_Debye 11.79579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.336

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 542.1

PM7_COSMO_Volue_cubic_ang 654.99

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 10.336

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -6.837

PM7_Electronigativity_ev 6.837

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 6.679704058302372

OPENEYE_Name 2-fluoro-6-(isobutylamino)-4-[(1~{R},2~{S})-2-[(1~{R})-1-(4-isopropylphenyl)ethyl]-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]phenol

SMILES c1cc(c(c2c1C([NH+](CC2)C(c3ccc(cc3)C(C)C)C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC

Canonical_SMILES COc1ccc2c(c1c1cc(F)c(c(c1)NCC(C)C)O)CC[N@H+]([C@@H]2C)[C@@H](c1ccc(cc1)C(C)C)C

InChI 1/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/p+1/fC32H42FN2O2/h35H/q+1

InChI_3D 1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/p+1/t21-,22-/m1/s1

AuxInfo 1/1/N:26,27,23,24,25,22,28,2,3,4,5,1,6,19,20,8,7,29,32,30,31,21,13,14,9,11,12,18,15,16,10,17,37,34,33,35,36/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7s8;s9;s1;s10d11;s2d3;s4d5;s7;s6d10;d15;d8s17;s12;s19;s11;s21;;;;;;;;s13s23s24;s14s25;s26s27s29;s20s21s31;s15s29;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s32;s34;s35;s33;/rC:.8707,1.5185,0;7.1932,1.6192,0;6.5905,-.0078,0;6.2506,1.9684,0;5.6479,.3414,0;0,1.0089,0;1.7384,-2.7496,0;.0033,-2.7541,0;.8726,-2.2493,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;7.3584,.6329,0;5.4732,1.3312,0;1.7439,-3.7497,0;;.8746,-4.2545,0;-.0001,-3.7592,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;8.6521,-.9127,0;9.3468,.9628,0;4.1795,2.8769,0;2.2708,-6.6226,0;3.2748,-7.6186,0;-1.732,-.0025,0;3.2668,-5.6186,0;8.9994,.025,0;3.8322,1.9391,0;3.2708,-6.6186,0;3.4848,1.0014,0;3.2629,-4.6186,0;.8801,-5.2544,0;-.8653,-.5013,0;-.8648,-4.2614,0;.8707,2.0185,0;7.5785,1.9379,0;6.6753,-.5005,0;6.168,2.4615,0;5.264,.0211,0;-.4338,1.2576,0;2.1708,-2.4986,0;-.4296,-2.5039,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;8.1832,-.739,0;8.4784,-1.3816,0;9.1209,-1.0864,0;9.8157,.7891,0;8.8779,1.1364,0;9.5205,1.4316,0;4.6484,2.7032,0;3.7107,3.0505,0;4.3532,3.3457,0;2.2688,-6.1226,0;2.2728,-7.1226,0;1.7708,-6.6246,0;2.7748,-7.6206,0;3.7748,-7.6166,0;3.2768,-8.1186,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.7668,-5.6206,0;3.7668,-5.6166,0;9.4683,-.1487,0;3.3633,2.1128,0;3.7708,-6.6166,0;3.6949,-4.3669,0;.4484,-5.5068,0;3.9768,.9121,0;

Duplicates CHEMBL5196841_m2_s0_p7;CHEMBL5222174_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.sdf

Formula	C₃₂H₄₂FN₂O₂
MW	505.7
InChIKey	XXBAYVUJUAKTFU-WULNVZKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.49
logP	8.3036
PSA	45.93
MR	157.964
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.62349
PM7_Total_Energy_ev	-5920.30118
PM7_Electronic_Energy_ev	-60243.60158
PM7_Dipole_Debye	11.79579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.336
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	542.1
PM7_COSMO_Volue_cubic_ang	654.99
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	10.336
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-6.837
PM7_Electronigativity_ev	6.837
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	6.679704058302372
OPENEYE_Name	2-fluoro-6-(isobutylamino)-4-[(1~{R},2~{S})-2-[(1~{R})-1-(4-isopropylphenyl)ethyl]-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]phenol
SMILES	c1cc(c(c2c1C([NH+](CC2)C(c3ccc(cc3)C(C)C)C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC
Canonical_SMILES	COc1ccc2c(c1c1cc(F)c(c(c1)NCC(C)C)O)CC[N@H+]([C@@H]2C)[C@@H](c1ccc(cc1)C(C)C)C
InChI	1/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/p+1/fC32H42FN2O2/h35H/q+1
InChI_3D	1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/p+1/t21-,22-/m1/s1
AuxInfo	1/1/N:26,27,23,24,25,22,28,2,3,4,5,1,6,19,20,8,7,29,32,30,31,21,13,14,9,11,12,18,15,16,10,17,37,34,33,35,36/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7s8;s9;s1;s10d11;s2d3;s4d5;s7;s6d10;d15;d8s17;s12;s19;s11;s21;;;;;;;;s13s23s24;s14s25;s26s27s29;s20s21s31;s15s29;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s32;s34;s35;s33;/rC:.8707,1.5185,0;7.1932,1.6192,0;6.5905,-.0078,0;6.2506,1.9684,0;5.6479,.3414,0;0,1.0089,0;1.7384,-2.7496,0;.0033,-2.7541,0;.8726,-2.2493,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;7.3584,.6329,0;5.4732,1.3312,0;1.7439,-3.7497,0;;.8746,-4.2545,0;-.0001,-3.7592,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;8.6521,-.9127,0;9.3468,.9628,0;4.1795,2.8769,0;2.2708,-6.6226,0;3.2748,-7.6186,0;-1.732,-.0025,0;3.2668,-5.6186,0;8.9994,.025,0;3.8322,1.9391,0;3.2708,-6.6186,0;3.4848,1.0014,0;3.2629,-4.6186,0;.8801,-5.2544,0;-.8653,-.5013,0;-.8648,-4.2614,0;.8707,2.0185,0;7.5785,1.9379,0;6.6753,-.5005,0;6.168,2.4615,0;5.264,.0211,0;-.4338,1.2576,0;2.1708,-2.4986,0;-.4296,-2.5039,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;8.1832,-.739,0;8.4784,-1.3816,0;9.1209,-1.0864,0;9.8157,.7891,0;8.8779,1.1364,0;9.5205,1.4316,0;4.6484,2.7032,0;3.7107,3.0505,0;4.3532,3.3457,0;2.2688,-6.1226,0;2.2728,-7.1226,0;1.7708,-6.6246,0;2.7748,-7.6206,0;3.7748,-7.6166,0;3.2768,-8.1186,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.7668,-5.6206,0;3.7668,-5.6166,0;9.4683,-.1487,0;3.3633,2.1128,0;3.7708,-6.6166,0;3.6949,-4.3669,0;.4484,-5.5068,0;3.9768,.9121,0;
Duplicates	CHEMBL5196841_m2_s0_p7;CHEMBL5222174_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p7.sdf