CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103137_p7 (3238)

Formula C₂₄H₃₁F₃N₃O₂

MW 450.53

InChIKey KYEXTNNLWDSEAZ-SRFGNGSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.2265

PSA 65.1

MR 125.283

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.28186

PM7_Total_Energy_ev -5906.25426

PM7_Electronic_Energy_ev -52076.72209

PM7_Dipole_Debye 13.96744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.634

PM7_COSMO_Area_square_ang 421.25

PM7_COSMO_Volue_cubic_ang 547.07

PM7_Electron_Affinity_ev 3.634

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 7.269544333823333

OPENEYE_Name [(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[[1-(3,3,3-trifluoropropyl)-4-piperidyl]methyl]ammonium

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CCN(CC4)CCC(F)(F)F)O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]CC1CCN(CC1)CCC(F)(F)F

InChI 1/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/p+1/fC24H31F3N3O2/h28H/q+1

InChI_3D 1S/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,19,15,16,20,18,21,22,17,23,8,10,11,12,9,24,30,31,32,27,25,26,28,29/E:(8,9)(11,12)(25,26,27)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;s17;;s19;;;s21s22;s19;s10s11;s15s16s20;s18s21;s23;s12s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;s27;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;6.6245,-5.8808,0;7.8904,-11.201,0;7.8637,-10.2013,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;7.917,-12.2006,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;8.9167,-12.174,0;6.9174,-12.2273,0;7.9437,-13.2003,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;6.2499,-6.2119,0;6.9992,-5.5496,0;8.3902,-11.1876,0;7.3905,-11.2143,0;7.3639,-10.2147,0;8.3635,-10.188,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;

Duplicates CHEMBL103137_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.sdf

Formula	C₂₄H₃₁F₃N₃O₂
MW	450.53
InChIKey	KYEXTNNLWDSEAZ-SRFGNGSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.2265
PSA	65.1
MR	125.283
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.28186
PM7_Total_Energy_ev	-5906.25426
PM7_Electronic_Energy_ev	-52076.72209
PM7_Dipole_Debye	13.96744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.634
PM7_COSMO_Area_square_ang	421.25
PM7_COSMO_Volue_cubic_ang	547.07
PM7_Electron_Affinity_ev	3.634
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	7.269544333823333
OPENEYE_Name	[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[[1-(3,3,3-trifluoropropyl)-4-piperidyl]methyl]ammonium
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CCN(CC4)CCC(F)(F)F)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]CC1CCN(CC1)CCC(F)(F)F
InChI	1/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/p+1/fC24H31F3N3O2/h28H/q+1
InChI_3D	1S/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,19,15,16,20,18,21,22,17,23,8,10,11,12,9,24,30,31,32,27,25,26,28,29/E:(8,9)(11,12)(25,26,27)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;s17;;s19;;;s21s22;s19;s10s11;s15s16s20;s18s21;s23;s12s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;s27;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;6.6245,-5.8808,0;7.8904,-11.201,0;7.8637,-10.2013,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;7.917,-12.2006,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;8.9167,-12.174,0;6.9174,-12.2273,0;7.9437,-13.2003,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;6.2499,-6.2119,0;6.9992,-5.5496,0;8.3902,-11.1876,0;7.3905,-11.2143,0;7.3639,-10.2147,0;8.3635,-10.188,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;
Duplicates	CHEMBL103137_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p7.sdf