CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107875_s0_p7 (8429)

Formula C₂₁H₂₁F₈N₂O

MW 469.41

InChIKey ZORXDXJSPINJEQ-CYGHNSHTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

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 4.83

logP 5.6464

PSA 29.08

MR 108.118

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.01604

PM7_Total_Energy_ev -7249.07048

PM7_Electronic_Energy_ev -53508.49438

PM7_Dipole_Debye 35.75113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.255

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 420.12

PM7_COSMO_Volue_cubic_ang 510.51

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 12.255

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -8.1615

PM7_Electronigativity_ev 8.1615

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 8.13607942469769

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

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

Canonical_SMILES Fc1cccc(c1F)[C@@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/p+1/fC21H21F8N2O/h30H/q+1

InChI_3D 1S/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,13,14,15,16,4,5,6,17,18,8,9,10,7,11,19,12,20,21,25,26,27,28,29,30,31,32,22,23,24/E:(4,5)(6,7)(8,9)(14,15)(20,21)(24,25,26,27,28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d3;d7s11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s11;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:1.7395,-6.5028,0;1.7394,-5.5027,0;.8763,-7.0078,0;-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;.0043,-6.5078,0;-.0046,-5.5027,0;;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;-.8587,-7.0129,0;-.8721,-5.0053,0;-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;2.1732,-6.7515,0;2.172,-5.2521,0;.8785,-7.5078,0;-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 CHEMBL107875_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.sdf

Formula	C₂₁H₂₁F₈N₂O
MW	469.41
InChIKey	ZORXDXJSPINJEQ-CYGHNSHTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
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	4.83
logP	5.6464
PSA	29.08
MR	108.118
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.01604
PM7_Total_Energy_ev	-7249.07048
PM7_Electronic_Energy_ev	-53508.49438
PM7_Dipole_Debye	35.75113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.255
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	420.12
PM7_COSMO_Volue_cubic_ang	510.51
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	12.255
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-8.1615
PM7_Electronigativity_ev	8.1615
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	8.13607942469769
OPENEYE_Name	1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2,3-difluorophenyl)ethyl]piperazin-4-ium
SMILES	c1cc(c(c(c1)F)F)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3
Canonical_SMILES	Fc1cccc(c1F)[C@@H](N1CC[NH2+]CC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/p+1/fC21H21F8N2O/h30H/q+1
InChI_3D	1S/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,13,14,15,16,4,5,6,17,18,8,9,10,7,11,19,12,20,21,25,26,27,28,29,30,31,32,22,23,24/E:(4,5)(6,7)(8,9)(14,15)(20,21)(24,25,26,27,28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d3;d7s11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s11;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;/rC:1.7395,-6.5028,0;1.7394,-5.5027,0;.8763,-7.0078,0;-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;.0043,-6.5078,0;-.0046,-5.5027,0;;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;-.8587,-7.0129,0;-.8721,-5.0053,0;-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;2.1732,-6.7515,0;2.172,-5.2521,0;.8785,-7.5078,0;-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	CHEMBL107875_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p7.sdf