CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109514_s0_p7 (10223)

Formula C₂₁H₂₂F₇N₂O

MW 451.42

InChIKey LEPMWVSFBIGRRP-BOSWUZEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 4.69

logP 5.5073

PSA 29.08

MR 108.16

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.10973

PM7_Total_Energy_ev -6797.09513

PM7_Electronic_Energy_ev -49686.74741

PM7_Dipole_Debye 35.63338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.173

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 415.05

PM7_COSMO_Volue_cubic_ang 504.19

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 12.173

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -8.1175

PM7_Electronigativity_ev 8.1175

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 8.124005208975465

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

SMILES c1cc(ccc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)F

Canonical_SMILES Fc1ccc(cc1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/p+1/fC21H22F7N2O/h29H/q+1

InChI_3D 1S/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,8,10,11,12,19,20,21,25,26,27,28,29,30,31,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)(23,24,25,26,27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:1.7349,-5.5002,0;-.0001,-5.5002,0;1.7349,-6.5054,0;-.0001,-6.5054,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;.8674,-7.0131,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-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;-1.1326,-3.2527,0;.8674,-8.0131,0;-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;2.1675,-5.2496,0;-.4327,-5.2496,0;2.1686,-6.7541,0;-.4338,-6.7541,0;-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;-2.1326,-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 CHEMBL109514_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.sdf

Formula	C₂₁H₂₂F₇N₂O
MW	451.42
InChIKey	LEPMWVSFBIGRRP-BOSWUZEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	4.69
logP	5.5073
PSA	29.08
MR	108.16
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.10973
PM7_Total_Energy_ev	-6797.09513
PM7_Electronic_Energy_ev	-49686.74741
PM7_Dipole_Debye	35.63338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.173
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	415.05
PM7_COSMO_Volue_cubic_ang	504.19
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	12.173
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-8.1175
PM7_Electronigativity_ev	8.1175
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	8.124005208975465
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILES	c1cc(ccc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)F
Canonical_SMILES	Fc1ccc(cc1)[C@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/p+1/fC21H22F7N2O/h29H/q+1
InChI_3D	1S/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,8,10,11,12,19,20,21,25,26,27,28,29,30,31,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)(23,24,25,26,27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:1.7349,-5.5002,0;-.0001,-5.5002,0;1.7349,-6.5054,0;-.0001,-6.5054,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;.8674,-7.0131,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-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;-1.1326,-3.2527,0;.8674,-8.0131,0;-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;2.1675,-5.2496,0;-.4327,-5.2496,0;2.1686,-6.7541,0;-.4338,-6.7541,0;-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;-2.1326,-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	CHEMBL109514_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p7.sdf