CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108200_s0_p7 (8763)

Formula C₂₂H₂₅F₆N₂O₂

MW 463.45

InChIKey XMAPNFVXGZVZLY-WQGOBNEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.3768

PSA 38.31

MR 114.694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.42982

PM7_Total_Energy_ev -6789.8772

PM7_Electronic_Energy_ev -52412.42978

PM7_Dipole_Debye 34.92011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.286

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 435.8

PM7_COSMO_Volue_cubic_ang 531.2

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 11.286

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.6305

PM7_Electronigativity_ev 7.6305

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 7.96396255642183

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

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

Canonical_SMILES COc1cccc(c1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/p+1/fC22H25F6N2O2/h29H/q+1

InChI_3D 1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:17,1,2,3,13,14,15,16,4,5,7,6,18,19,9,8,10,11,12,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(5,6)(7,8)(9,10)(17,18)(21,22)(23,24,25,26,27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;s13;s14;;s9;;s8s19;s10;s11;s13s14;s15s16s20;s12s17;s18s19;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;/rC:1.7371,-5.754,0;1.7327,-4.754,0;.8673,-6.2579,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;-.0024,-4.7566,0;.8674,-4.2527,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;-.0069,-5.7617,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8707,-7.263,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-.8722,-6.263,0;-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;2.1708,-6.0027,0;2.1654,-4.5033,0;.8695,-6.7579,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.435,-4.5059,0;-.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;-.3707,-7.2622,0;-1.3707,-7.2637,0;-.87,-7.763,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL108200_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.sdf

Formula	C₂₂H₂₅F₆N₂O₂
MW	463.45
InChIKey	XMAPNFVXGZVZLY-WQGOBNEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.3768
PSA	38.31
MR	114.694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.42982
PM7_Total_Energy_ev	-6789.8772
PM7_Electronic_Energy_ev	-52412.42978
PM7_Dipole_Debye	34.92011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.286
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	435.8
PM7_COSMO_Volue_cubic_ang	531.2
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	11.286
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.6305
PM7_Electronigativity_ev	7.6305
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	7.96396255642183
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3-methoxyphenyl)ethyl]piperazin-4-ium
SMILES	c1cc(cc(c1)OC)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3
Canonical_SMILES	COc1cccc(c1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/p+1/fC22H25F6N2O2/h29H/q+1
InChI_3D	1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:17,1,2,3,13,14,15,16,4,5,7,6,18,19,9,8,10,11,12,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(5,6)(7,8)(9,10)(17,18)(21,22)(23,24,25,26,27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;s13;s14;;s9;;s8s19;s10;s11;s13s14;s15s16s20;s12s17;s18s19;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;/rC:1.7371,-5.754,0;1.7327,-4.754,0;.8673,-6.2579,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;-.0024,-4.7566,0;.8674,-4.2527,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;-.0069,-5.7617,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8707,-7.263,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-.8722,-6.263,0;-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;2.1708,-6.0027,0;2.1654,-4.5033,0;.8695,-6.7579,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.435,-4.5059,0;-.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;-.3707,-7.2622,0;-1.3707,-7.2637,0;-.87,-7.763,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL108200_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p7.sdf