CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196841_m2_s0_p0 (2539681)

Formula C₃₂H₄₁FN₂O₂

MW 504.69

InChIKey XXBAYVUJUAKTFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.49

logP 8.0894

PSA 44.73

MR 157.002

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.57211

PM7_Total_Energy_ev -5912.677

PM7_Electronic_Energy_ev -59684.88664

PM7_Dipole_Debye 5.25571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 542.44

PM7_COSMO_Volue_cubic_ang 652.69

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.0885

PM7_Electronigativity_ev 4.0885

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 1.9973512068347472

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

SMILES c1cc(c(c2c1C(N(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)CCN([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

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/t21-,22-/m1/s1

AuxInfo 1/0/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)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,1.5185,0;8.2691,2.7311,0;7.4097,4.2382,0;7.3959,2.2331,0;6.5365,3.7403,0;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;8.2716,3.7311,0;6.5252,2.7352,0;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;9.2964,5.4667,0;10.2871,3.7293,0;5.5004,.9996,0;2.2708,-6.6226,0;3.2748,-7.6186,0;-1.732,-.0025,0;3.2668,-5.6186,0;9.7918,4.598,0;5.005,1.8683,0;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;8.7012,2.4794,0;7.4131,4.7382,0;7.3948,1.7331,0;6.1055,3.9939,0;-.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;8.8621,5.219,0;9.7307,5.7144,0;9.0487,5.901,0;9.8528,3.4816,0;10.5348,3.295,0;10.7215,3.977,0;5.9347,1.2473,0;5.066,.7519,0;5.7481,.5653,0;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;10.2261,4.8457,0;4.7573,2.3026,0;3.7708,-6.6166,0;3.6949,-4.3669,0;.4484,-5.5068,0;

Duplicates CHEMBL5196841_m2_s0_p0;CHEMBL5222174_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.sdf

Formula	C₃₂H₄₁FN₂O₂
MW	504.69
InChIKey	XXBAYVUJUAKTFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.49
logP	8.0894
PSA	44.73
MR	157.002
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.57211
PM7_Total_Energy_ev	-5912.677
PM7_Electronic_Energy_ev	-59684.88664
PM7_Dipole_Debye	5.25571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	542.44
PM7_COSMO_Volue_cubic_ang	652.69
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.0885
PM7_Electronigativity_ev	4.0885
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	1.9973512068347472
OPENEYE_Name	2-fluoro-6-(isobutylamino)-4-[(1~{R},2~{S})-2-[(1~{R})-1-(4-isopropylphenyl)ethyl]-6-methoxy-1-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl]phenol
SMILES	c1cc(c(c2c1C(N(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)CCN([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
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/t21-,22-/m1/s1
AuxInfo	1/0/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)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,1.5185,0;8.2691,2.7311,0;7.4097,4.2382,0;7.3959,2.2331,0;6.5365,3.7403,0;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;8.2716,3.7311,0;6.5252,2.7352,0;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;9.2964,5.4667,0;10.2871,3.7293,0;5.5004,.9996,0;2.2708,-6.6226,0;3.2748,-7.6186,0;-1.732,-.0025,0;3.2668,-5.6186,0;9.7918,4.598,0;5.005,1.8683,0;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;8.7012,2.4794,0;7.4131,4.7382,0;7.3948,1.7331,0;6.1055,3.9939,0;-.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;8.8621,5.219,0;9.7307,5.7144,0;9.0487,5.901,0;9.8528,3.4816,0;10.5348,3.295,0;10.7215,3.977,0;5.9347,1.2473,0;5.066,.7519,0;5.7481,.5653,0;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;10.2261,4.8457,0;4.7573,2.3026,0;3.7708,-6.6166,0;3.6949,-4.3669,0;.4484,-5.5068,0;
Duplicates	CHEMBL5196841_m2_s0_p0;CHEMBL5222174_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196841_m2_s0_p0.sdf