CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110086_s0_p7 (10871)

Formula C₂₄H₂₉F₆N₂O

MW 475.51

InChIKey PKAFUPCGJKCHLU-XDKPHGRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 6.4916

PSA 29.08

MR 122.782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.09898

PM7_Total_Energy_ev -6795.04253

PM7_Electronic_Energy_ev -56095.10743

PM7_Dipole_Debye 34.24135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.718

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 434.66

PM7_COSMO_Volue_cubic_ang 566.56

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 11.718

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -7.8145

PM7_Electronigativity_ev 7.8145

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 7.822007205072371

OPENEYE_Name 1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3-isopropylphenyl)ethyl]piperazin-4-ium

SMILES c1cc(cc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)C(C)C

Canonical_SMILES CC(c1cccc(c1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/p+1/fC24H29F6N2O/h31H/q+1

InChI_3D 1S/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,13,14,15,16,5,6,4,7,19,20,21,10,8,9,11,12,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(6,7)(8,9)(10,11)(20,21)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;;;s13;s14;;;s10;;s8s17s18;s9s20;s11;s12;s13s14;s15s16s22;s19s20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;/rC:-.0001,-5.7656,0;.8674,-6.2631,0;-.0001,-4.7604,0;1.7349,-4.7604,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;1.7349,-5.7656,0;.8674,-4.2527,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.7479,-7.5081,0;3.7504,-5.7775,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;3.2492,-6.6428,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;-.4327,-6.0162,0;.8674,-6.7631,0;-.4338,-4.5117,0;2.1686,-4.5117,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.3153,-7.2575,0;3.1806,-7.7587,0;2.4973,-7.9407,0;4.1831,-6.0281,0;3.3178,-5.5269,0;4.0011,-5.3448,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;3.6818,-6.8934,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL110086_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.sdf

Formula	C₂₄H₂₉F₆N₂O
MW	475.51
InChIKey	PKAFUPCGJKCHLU-XDKPHGRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	6.4916
PSA	29.08
MR	122.782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.09898
PM7_Total_Energy_ev	-6795.04253
PM7_Electronic_Energy_ev	-56095.10743
PM7_Dipole_Debye	34.24135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.718
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	434.66
PM7_COSMO_Volue_cubic_ang	566.56
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	11.718
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-7.8145
PM7_Electronigativity_ev	7.8145
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	7.822007205072371
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3-isopropylphenyl)ethyl]piperazin-4-ium
SMILES	c1cc(cc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)C(C)C
Canonical_SMILES	CC(c1cccc(c1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/p+1/fC24H29F6N2O/h31H/q+1
InChI_3D	1S/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,13,14,15,16,5,6,4,7,19,20,21,10,8,9,11,12,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(6,7)(8,9)(10,11)(20,21)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;;;s13;s14;;;s10;;s8s17s18;s9s20;s11;s12;s13s14;s15s16s22;s19s20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;/rC:-.0001,-5.7656,0;.8674,-6.2631,0;-.0001,-4.7604,0;1.7349,-4.7604,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;1.7349,-5.7656,0;.8674,-4.2527,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.7479,-7.5081,0;3.7504,-5.7775,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;3.2492,-6.6428,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;-.4327,-6.0162,0;.8674,-6.7631,0;-.4338,-4.5117,0;2.1686,-4.5117,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.3153,-7.2575,0;3.1806,-7.7587,0;2.4973,-7.9407,0;4.1831,-6.0281,0;3.3178,-5.5269,0;4.0011,-5.3448,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;3.6818,-6.8934,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL110086_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p7.sdf