CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06652_p7 (5983)

Formula C₂₈H₃₉F₃N₅O₂

MW 534.65

InChIKey CNPVJJQCETWNEU-BWSCHFOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 4.5286

PSA 63

MR 152.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.08834

PM7_Total_Energy_ev -6878.07285

PM7_Electronic_Energy_ev -65884.4108

PM7_Dipole_Debye 13.69922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -4.202

PM7_COSMO_Area_square_ang 516.85

PM7_COSMO_Volue_cubic_ang 659.37

PM7_Electron_Affinity_ev 4.202

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -7.8125

PM7_Electronigativity_ev 7.8125

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 8.452452049577621

OPENEYE_Name (4,6-dimethylpyrimidin-5-yl)-[4-[(1~{R},3~{S},4~{R})-4-[(1~{R})-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-4-ium-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(ccc1C(COC)[NH+]2CCN(CC2C)C3(CCN(CC3)C(=O)c4c(ncnc4C)C)C)C(F)(F)F

Canonical_SMILES COC[C@H]([N@@H+]1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F

InChI 1/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/p+1/fC28H39F3N5O2/h36H/q+1

InChI_3D 1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/p+1/t19-,24-/m0/s1

AuxInfo 1/1/N:23,21,22,24,25,1,2,3,4,12,13,14,15,16,17,18,26,5,19,9,10,7,8,27,6,11,20,28,36,37,38,29,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)(20,21)(29,30,31)(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;s6;;;s12;s13;;s16;;s18;s12s13;s9;s10;s19;s20;;;s7s26;s8;d5s9;s5d10;s11s14s15;s16s18s20;s17s19s27;d11;s25s26;s28;s28;s28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;/rC:-11.0545,-2.5422,0;-9.7228,-3.6543,0;-11.6988,-3.3137,0;-10.3671,-4.4259,0;1.7348,1.0051,0;;-10.0698,-2.7164,0;-11.3584,-4.2595,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-4.125,-.3755,0;-3.2596,1.1282,0;-3.2538,-.8769,0;-2.3884,.6268,0;-6.1858,-.6209,0;-7.1756,-.7958,0;-6.4878,1.0874,0;-7.4775,.9125,0;-4.1235,.6245,0;-.8675,1.5026,0;.8674,-1.4976,0;-7.4749,2.6625,0;-4.7259,2.2675,0;-11.2507,.5498,0;-9.7156,-.7322,0;-8.948,-1.3732,0;-11.9994,-5.027,0;.8674,1.5126,0;1.7348,0,0;-2.381,-.3783,0;-5.8468,.3199,0;-7.8263,-.03,0;-1.513,-1.8771,0;-10.4831,-.0912,0;-12.767,-4.386,0;-11.2319,-5.668,0;-12.6404,-5.7946,0;-11.2259,-2.0725,0;-9.2301,-3.7393,0;-12.1912,-3.2266,0;-10.1936,-4.8948,0;2.1685,1.2538,0;-4.6174,-.2884,0;-4.2958,-.8454,0;-2.9391,1.512,0;-3.5823,1.5102,0;-3.5754,-1.2598,0;-2.9334,-1.2608,0;-1.8955,.5426,0;-2.2189,1.0972,0;-5.6932,-.7066,0;-6.1851,-1.1209,0;-7.0035,-1.2653,0;-7.6075,-1.0477,0;-6.6585,1.5574,0;-6.0544,1.3368,0;-7.9696,1.001,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;-7.9749,2.6633,0;-6.9749,2.6617,0;-7.4741,3.1625,0;-4.2565,2.4397,0;-5.1953,2.0954,0;-4.898,2.737,0;-10.9302,.9335,0;-11.5712,.166,0;-11.6344,.8703,0;-9.3951,-.3484,0;-10.0361,-1.116,0;-8.5643,-1.6937,0;-8.2589,.2207,0;

Duplicates DB06652_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.sdf

Formula	C₂₈H₃₉F₃N₅O₂
MW	534.65
InChIKey	CNPVJJQCETWNEU-BWSCHFOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	4.5286
PSA	63
MR	152.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.08834
PM7_Total_Energy_ev	-6878.07285
PM7_Electronic_Energy_ev	-65884.4108
PM7_Dipole_Debye	13.69922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-4.202
PM7_COSMO_Area_square_ang	516.85
PM7_COSMO_Volue_cubic_ang	659.37
PM7_Electron_Affinity_ev	4.202
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-7.8125
PM7_Electronigativity_ev	7.8125
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	8.452452049577621
OPENEYE_Name	(4,6-dimethylpyrimidin-5-yl)-[4-[(1~{R},3~{S},4~{R})-4-[(1~{R})-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-4-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(COC)[NH+]2CCN(CC2C)C3(CCN(CC3)C(=O)c4c(ncnc4C)C)C)C(F)(F)F
Canonical_SMILES	COC[C@H]([N@@H+]1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
InChI	1/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/p+1/fC28H39F3N5O2/h36H/q+1
InChI_3D	1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/p+1/t19-,24-/m0/s1
AuxInfo	1/1/N:23,21,22,24,25,1,2,3,4,12,13,14,15,16,17,18,26,5,19,9,10,7,8,27,6,11,20,28,36,37,38,29,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)(20,21)(29,30,31)(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;s6;;;s12;s13;;s16;;s18;s12s13;s9;s10;s19;s20;;;s7s26;s8;d5s9;s5d10;s11s14s15;s16s18s20;s17s19s27;d11;s25s26;s28;s28;s28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;/rC:-11.0545,-2.5422,0;-9.7228,-3.6543,0;-11.6988,-3.3137,0;-10.3671,-4.4259,0;1.7348,1.0051,0;;-10.0698,-2.7164,0;-11.3584,-4.2595,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-4.125,-.3755,0;-3.2596,1.1282,0;-3.2538,-.8769,0;-2.3884,.6268,0;-6.1858,-.6209,0;-7.1756,-.7958,0;-6.4878,1.0874,0;-7.4775,.9125,0;-4.1235,.6245,0;-.8675,1.5026,0;.8674,-1.4976,0;-7.4749,2.6625,0;-4.7259,2.2675,0;-11.2507,.5498,0;-9.7156,-.7322,0;-8.948,-1.3732,0;-11.9994,-5.027,0;.8674,1.5126,0;1.7348,0,0;-2.381,-.3783,0;-5.8468,.3199,0;-7.8263,-.03,0;-1.513,-1.8771,0;-10.4831,-.0912,0;-12.767,-4.386,0;-11.2319,-5.668,0;-12.6404,-5.7946,0;-11.2259,-2.0725,0;-9.2301,-3.7393,0;-12.1912,-3.2266,0;-10.1936,-4.8948,0;2.1685,1.2538,0;-4.6174,-.2884,0;-4.2958,-.8454,0;-2.9391,1.512,0;-3.5823,1.5102,0;-3.5754,-1.2598,0;-2.9334,-1.2608,0;-1.8955,.5426,0;-2.2189,1.0972,0;-5.6932,-.7066,0;-6.1851,-1.1209,0;-7.0035,-1.2653,0;-7.6075,-1.0477,0;-6.6585,1.5574,0;-6.0544,1.3368,0;-7.9696,1.001,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;-7.9749,2.6633,0;-6.9749,2.6617,0;-7.4741,3.1625,0;-4.2565,2.4397,0;-5.1953,2.0954,0;-4.898,2.737,0;-10.9302,.9335,0;-11.5712,.166,0;-11.6344,.8703,0;-9.3951,-.3484,0;-10.0361,-1.116,0;-8.5643,-1.6937,0;-8.2589,.2207,0;
Duplicates	DB06652_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p7.sdf