CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06673_p7 (5995)

Formula C₂₉H₃₂F₃N₂O₃

MW 513.58

InChIKey DKMACHNQISHMDN-RQEDSQJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 6.2849

PSA 52

MR 140.837

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.4442

PM7_Total_Energy_ev -6642.90844

PM7_Electronic_Energy_ev -60659.25114

PM7_Dipole_Debye 14.55286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 505.03

PM7_COSMO_Volue_cubic_ang 619.06

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -7.8245

PM7_Electronigativity_ev 7.8245

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 7.604372158738045

OPENEYE_Name (2~{R})-2-[(1~{S},2~{S})-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-~{N}-methyl-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)NC)[NH+]2CCc3cc(c(cc3C2CCc4ccc(cc4)C(F)(F)F)OC)OC

Canonical_SMILES CNC(=O)[C@H]([N@H+]1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1

InChI 1/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/p+1/fC29H32F3N2O3/h33-34H/q+1

InChI_3D 1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/p+1/t24-,27+/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,6,7,26,8,9,27,20,21,10,11,14,15,12,16,13,22,17,18,28,19,29,35,36,37,31,30,32,33,34/E:(5,6)(7,8)(9,10)(12,13)(30,31,32)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d11s12;s6d7;d4s5;s8d9;s10;s11d17;;s12;s20;s13;;;;s14;s22s26;s15s19;s16;s21s22s28;s19s23;d19;s17s24;s18s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s30;/rC:5.3989,6.1687,0;6.0396,5.4008,0;4.4126,6.0035,0;5.6904,4.4582,0;4.0634,5.0609,0;-.2965,3.6392,0;1.0346,4.7521,0;-.9413,4.4104,0;.3898,5.5233,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.6882,3.814,0;4.7006,4.2835,0;-.6014,5.3563,0;;0,1.0089,0;5.0304,2.2951,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.7378,2.5861,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.3296,3.0468,0;1.9711,2.2797,0;4.0927,2.6424,0;-1.2428,6.1235,0;3.4848,1.0014,0;5.8001,2.9335,0;5.1985,1.3093,0;-.8653,-.5013,0;-1.5181,1.8794,0;-2.01,5.482,0;-.4757,6.7649,0;-1.8843,6.8907,0;5.5726,6.6375,0;6.5323,5.4855,0;4.094,6.3888,0;6.0108,4.0743,0;3.5703,4.9783,0;-.4676,3.1694,0;1.5272,4.8374,0;-1.4336,4.323,0;.563,5.9923,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;6.9115,3.055,0;6.5642,2.1173,0;7.2067,2.4124,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;1.7132,3.3676,0;.946,2.7261,0;1.5875,1.9589,0;2.3546,2.6004,0;3.6238,2.8161,0;5.7161,3.4264,0;3.9768,.9121,0;

Duplicates DB06673_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.sdf

Formula	C₂₉H₃₂F₃N₂O₃
MW	513.58
InChIKey	DKMACHNQISHMDN-RQEDSQJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	6.2849
PSA	52
MR	140.837
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.4442
PM7_Total_Energy_ev	-6642.90844
PM7_Electronic_Energy_ev	-60659.25114
PM7_Dipole_Debye	14.55286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	505.03
PM7_COSMO_Volue_cubic_ang	619.06
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-7.8245
PM7_Electronigativity_ev	7.8245
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	7.604372158738045
OPENEYE_Name	(2~{R})-2-[(1~{S},2~{S})-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)NC)[NH+]2CCc3cc(c(cc3C2CCc4ccc(cc4)C(F)(F)F)OC)OC
Canonical_SMILES	CNC(=O)[C@H]([N@H+]1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1
InChI	1/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/p+1/fC29H32F3N2O3/h33-34H/q+1
InChI_3D	1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/p+1/t24-,27+/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,6,7,26,8,9,27,20,21,10,11,14,15,12,16,13,22,17,18,28,19,29,35,36,37,31,30,32,33,34/E:(5,6)(7,8)(9,10)(12,13)(30,31,32)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d11s12;s6d7;d4s5;s8d9;s10;s11d17;;s12;s20;s13;;;;s14;s22s26;s15s19;s16;s21s22s28;s19s23;d19;s17s24;s18s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s30;/rC:5.3989,6.1687,0;6.0396,5.4008,0;4.4126,6.0035,0;5.6904,4.4582,0;4.0634,5.0609,0;-.2965,3.6392,0;1.0346,4.7521,0;-.9413,4.4104,0;.3898,5.5233,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.6882,3.814,0;4.7006,4.2835,0;-.6014,5.3563,0;;0,1.0089,0;5.0304,2.2951,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.7378,2.5861,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.3296,3.0468,0;1.9711,2.2797,0;4.0927,2.6424,0;-1.2428,6.1235,0;3.4848,1.0014,0;5.8001,2.9335,0;5.1985,1.3093,0;-.8653,-.5013,0;-1.5181,1.8794,0;-2.01,5.482,0;-.4757,6.7649,0;-1.8843,6.8907,0;5.5726,6.6375,0;6.5323,5.4855,0;4.094,6.3888,0;6.0108,4.0743,0;3.5703,4.9783,0;-.4676,3.1694,0;1.5272,4.8374,0;-1.4336,4.323,0;.563,5.9923,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;6.9115,3.055,0;6.5642,2.1173,0;7.2067,2.4124,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;1.7132,3.3676,0;.946,2.7261,0;1.5875,1.9589,0;2.3546,2.6004,0;3.6238,2.8161,0;5.7161,3.4264,0;3.9768,.9121,0;
Duplicates	DB06673_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p7.sdf