CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06652_p0 (5982)

Formula C₂₈H₃₈F₃N₅O₂

MW 533.64

InChIKey CNPVJJQCETWNEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 4.3144

PSA 61.8

MR 151.466

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.84944

PM7_Total_Energy_ev -6871.0367

PM7_Electronic_Energy_ev -65227.64675

PM7_Dipole_Debye 5.56153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 514.98

PM7_COSMO_Volue_cubic_ang 654.91

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.739564646280791

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-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(ccc1C(COC)N2CCN(CC2C)C3(CCN(CC3)C(=O)c4c(ncnc4C)C)C)C(F)(F)F

Canonical_SMILES COC[C@H](N1CCN(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

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/t19-,24-/m0/s1

AuxInfo 1/0/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)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-12.2618,-1.2059,0;-12.5638,.5026,0;-13.2517,-1.3809,0;-13.5537,.3276,0;1.7348,1.0051,0;;-11.9229,-.2651,0;-13.9026,-.615,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-4.7751,-.0014,0;-3.9096,1.5023,0;-3.9038,-.5028,0;-3.0384,1.0009,0;-7.1378,1.4615,0;-8.1276,1.2866,0;-6.8358,-.2468,0;-7.8256,-.4217,0;-4.7735,.9986,0;-.8675,1.5026,0;.8674,-1.4976,0;-8.6895,-.9254,0;-5.3759,2.6417,0;-10.7218,2.9937,0;-10.3737,1.0242,0;-10.1996,.0395,0;-14.8874,-.7891,0;.8674,1.5126,0;1.7348,0,0;-3.0311,-.0042,0;-6.4968,.694,0;-8.4763,.3441,0;-1.513,-1.8771,0;-10.5477,2.009,0;-14.7133,-1.7738,0;-15.0614,.1957,0;-15.8721,-.9631,0;-11.9397,-1.5884,0;-12.3923,.9722,0;-13.4211,-1.8513,0;-13.8741,.7114,0;2.1685,1.2538,0;-5.2674,.0857,0;-4.9459,-.4713,0;-3.5891,1.8861,0;-4.2323,1.8843,0;-4.2254,-.8857,0;-3.5834,-.8867,0;-2.5455,.9167,0;-2.869,1.4713,0;-6.7044,1.7109,0;-7.3086,1.9315,0;-8.1268,1.7866,0;-8.6197,1.3751,0;-6.8352,-.7468,0;-6.3432,-.3325,0;-7.6535,-.8912,0;-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;-8.9413,-.4935,0;-8.4376,-1.3573,0;-9.1214,-1.1773,0;-4.9065,2.8138,0;-5.8454,2.4695,0;-5.548,3.1111,0;-10.2294,3.0807,0;-11.2142,2.9067,0;-10.8088,3.4861,0;-10.866,.9372,0;-9.8813,1.1113,0;-10.1126,-.4529,0;

Duplicates DB06652_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.sdf

Formula	C₂₈H₃₈F₃N₅O₂
MW	533.64
InChIKey	CNPVJJQCETWNEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	4.3144
PSA	61.8
MR	151.466
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.84944
PM7_Total_Energy_ev	-6871.0367
PM7_Electronic_Energy_ev	-65227.64675
PM7_Dipole_Debye	5.56153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	514.98
PM7_COSMO_Volue_cubic_ang	654.91
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.739564646280791
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-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(COC)N2CCN(CC2C)C3(CCN(CC3)C(=O)c4c(ncnc4C)C)C)C(F)(F)F
Canonical_SMILES	COC[C@H](N1CCN(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
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/t19-,24-/m0/s1
AuxInfo	1/0/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)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-12.2618,-1.2059,0;-12.5638,.5026,0;-13.2517,-1.3809,0;-13.5537,.3276,0;1.7348,1.0051,0;;-11.9229,-.2651,0;-13.9026,-.615,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-4.7751,-.0014,0;-3.9096,1.5023,0;-3.9038,-.5028,0;-3.0384,1.0009,0;-7.1378,1.4615,0;-8.1276,1.2866,0;-6.8358,-.2468,0;-7.8256,-.4217,0;-4.7735,.9986,0;-.8675,1.5026,0;.8674,-1.4976,0;-8.6895,-.9254,0;-5.3759,2.6417,0;-10.7218,2.9937,0;-10.3737,1.0242,0;-10.1996,.0395,0;-14.8874,-.7891,0;.8674,1.5126,0;1.7348,0,0;-3.0311,-.0042,0;-6.4968,.694,0;-8.4763,.3441,0;-1.513,-1.8771,0;-10.5477,2.009,0;-14.7133,-1.7738,0;-15.0614,.1957,0;-15.8721,-.9631,0;-11.9397,-1.5884,0;-12.3923,.9722,0;-13.4211,-1.8513,0;-13.8741,.7114,0;2.1685,1.2538,0;-5.2674,.0857,0;-4.9459,-.4713,0;-3.5891,1.8861,0;-4.2323,1.8843,0;-4.2254,-.8857,0;-3.5834,-.8867,0;-2.5455,.9167,0;-2.869,1.4713,0;-6.7044,1.7109,0;-7.3086,1.9315,0;-8.1268,1.7866,0;-8.6197,1.3751,0;-6.8352,-.7468,0;-6.3432,-.3325,0;-7.6535,-.8912,0;-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;-8.9413,-.4935,0;-8.4376,-1.3573,0;-9.1214,-1.1773,0;-4.9065,2.8138,0;-5.8454,2.4695,0;-5.548,3.1111,0;-10.2294,3.0807,0;-11.2142,2.9067,0;-10.8088,3.4861,0;-10.866,.9372,0;-9.8813,1.1113,0;-10.1126,-.4529,0;
Duplicates	DB06652_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06652_p0.sdf