CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06673_p0 (5994)

Formula C₂₉H₃₁F₃N₂O₃

MW 512.58

InChIKey DKMACHNQISHMDN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 6.0707

PSA 50.8

MR 139.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.60699

PM7_Total_Energy_ev -6635.43299

PM7_Electronic_Energy_ev -60006.30844

PM7_Dipole_Debye 7.90924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 506.38

PM7_COSMO_Volue_cubic_ang 614.3

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.6454508819774865

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

SMILES c1ccc(cc1)C(C(=O)NC)N2CCc3cc(c(cc3C2CCc4ccc(cc4)C(F)(F)F)OC)OC

Canonical_SMILES CNC(=O)[C@H](N1CCc2c([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)/f/h33H

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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2716,3.7311,0;8.2691,2.7311,0;7.4097,4.2382,0;7.3959,2.2331,0;6.5365,3.7403,0;-.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;6.5252,2.7352,0;-.6014,5.3563,0;;0,1.0089,0;5.5004,.9996,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9957,.1256,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.3296,3.0468,0;1.9711,2.2797,0;5.005,1.8683,0;-1.2428,6.1235,0;3.4848,1.0014,0;6.5004,.9943,0;4.9958,.1363,0;-.8653,-.5013,0;-1.5181,1.8794,0;-2.01,5.482,0;-.4757,6.7649,0;-1.8843,6.8907,0;8.7059,3.9788,0;8.7012,2.4794,0;7.4131,4.7382,0;7.3948,1.7331,0;6.1055,3.9939,0;-.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;7.4301,.3733,0;6.5614,-.1221,0;7.2434,-.3087,0;-.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;4.7573,2.3026,0;6.7527,1.426,0;

Duplicates DB06673_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.sdf

Formula	C₂₉H₃₁F₃N₂O₃
MW	512.58
InChIKey	DKMACHNQISHMDN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	6.0707
PSA	50.8
MR	139.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.60699
PM7_Total_Energy_ev	-6635.43299
PM7_Electronic_Energy_ev	-60006.30844
PM7_Dipole_Debye	7.90924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	506.38
PM7_COSMO_Volue_cubic_ang	614.3
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.6454508819774865
OPENEYE_Name	(2~{R})-2-[(1~{S},2~{S})-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)NC)N2CCc3cc(c(cc3C2CCc4ccc(cc4)C(F)(F)F)OC)OC
Canonical_SMILES	CNC(=O)[C@H](N1CCc2c([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)/f/h33H
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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2716,3.7311,0;8.2691,2.7311,0;7.4097,4.2382,0;7.3959,2.2331,0;6.5365,3.7403,0;-.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;6.5252,2.7352,0;-.6014,5.3563,0;;0,1.0089,0;5.5004,.9996,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9957,.1256,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.3296,3.0468,0;1.9711,2.2797,0;5.005,1.8683,0;-1.2428,6.1235,0;3.4848,1.0014,0;6.5004,.9943,0;4.9958,.1363,0;-.8653,-.5013,0;-1.5181,1.8794,0;-2.01,5.482,0;-.4757,6.7649,0;-1.8843,6.8907,0;8.7059,3.9788,0;8.7012,2.4794,0;7.4131,4.7382,0;7.3948,1.7331,0;6.1055,3.9939,0;-.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;7.4301,.3733,0;6.5614,-.1221,0;7.2434,-.3087,0;-.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;4.7573,2.3026,0;6.7527,1.426,0;
Duplicates	DB06673_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06673_p0.sdf