CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109937_s0_p7 (10717)

Formula C₂₁H₂₃F₆N₂O

MW 433.42

InChIKey BUBWRIVYXMCTAG-DXRKIPJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

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 4.56

logP 5.3682

PSA 29.08

MR 108.202

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.33468

PM7_Total_Energy_ev -6344.98693

PM7_Electronic_Energy_ev -47241.61706

PM7_Dipole_Debye 34.91586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.056

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 402.99

PM7_COSMO_Volue_cubic_ang 498.3

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 12.056

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -8.0085

PM7_Electronigativity_ev 8.0085

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 7.922924305126621

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

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3

Canonical_SMILES FC(c1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)cc(c1)C(F)(F)F)(F)F

InChI 1/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2/p+1/fC21H23F6N2O/h28H/q+1

InChI_3D 1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,14,15,16,6,7,8,17,18,10,9,11,12,19,20,21,25,26,27,28,29,30,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)(22,23,24,25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;;s9s18;s11;s12;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-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;;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;-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;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-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 CHEMBL109937_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.sdf

Formula	C₂₁H₂₃F₆N₂O
MW	433.42
InChIKey	BUBWRIVYXMCTAG-DXRKIPJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
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	4.56
logP	5.3682
PSA	29.08
MR	108.202
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.33468
PM7_Total_Energy_ev	-6344.98693
PM7_Electronic_Energy_ev	-47241.61706
PM7_Dipole_Debye	34.91586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.056
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	402.99
PM7_COSMO_Volue_cubic_ang	498.3
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	12.056
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-8.0085
PM7_Electronigativity_ev	8.0085
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	7.922924305126621
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-ethyl]piperazin-4-ium
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3
Canonical_SMILES	FC(c1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)cc(c1)C(F)(F)F)(F)F
InChI	1/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2/p+1/fC21H23F6N2O/h28H/q+1
InChI_3D	1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,14,15,16,6,7,8,17,18,10,9,11,12,19,20,21,25,26,27,28,29,30,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)(22,23,24,25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;;s9s18;s11;s12;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-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;;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;-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;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-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	CHEMBL109937_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109937_s0_p7.sdf