CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102718_s0_t0 (2840)

Formula C₂₅H₁₉F₁₀NO₄

MW 587.43

InChIKey NSHNYBPSXRQLAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.01

logP 7.0711

PSA 62.16

MR 124.324

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.75258

PM7_Total_Energy_ev -9350.23689

PM7_Electronic_Energy_ev -74841.38177

PM7_Dipole_Debye 3.55387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 472.77

PM7_COSMO_Volue_cubic_ang 594.22

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.3445593970533616

OPENEYE_Name 2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-3-methyl-phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

SMILES c1cc(c(cc1C(C(F)(F)F)(C(F)(F)F)O)C)C(c2ccc(c(c2)OC(F)F)OC(F)F)Cc3cc[n+](cc3)[O-]

Canonical_SMILES ON1CCC(CC1)C[C@@H](c1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O)c1ccc(c(c1)OC(F)F)OC(F)F

InChI 1/C25H19F10NO4/c1-13-10-16(23(37,24(30,31)32)25(33,34)35)3-4-17(13)18(11-14-6-8-36(38)9-7-14)15-2-5-19(39-21(26)27)20(12-15)40-22(28)29/h2-10,12,18,21-22,37H,11H2,1H3

InChI_3D 1S/C25H25F10NO4/c1-13-10-16(23(37,24(30,31)32)25(33,34)35)3-4-17(13)18(11-14-6-8-36(38)9-7-14)15-2-5-19(39-21(26)27)20(12-15)40-22(28)29/h2-5,10,12,14,18,21-22,37-38H,6-9,11H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:18,3,1,2,4,5,6,9,10,7,19,8,15,14,12,11,13,20,16,17,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(6,7)(8,9)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s6;s1d7;s3d8;s2;s5d6;s7d13;s4;s8d16;s15;s14;s12s13s19;;;s11;s23;s23;s9d10;s26;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s21;s22;s28;/rC:3.2501,-1.1279,0;2.25,-1.128,0;-2.2513,-2.8653,0;-3.2513,-2.8697,0;-.8675,.4975,0;.8675,.4975,0;3.2551,-2.8631,0;-2.2539,-1.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.7551,-1.9911,0;-1.75,-2,0;1.75,-2,0;;2.25,-2.872,0;-3.7552,-1.9999,0;-3.259,-1.1257,0;1.7526,-3.7395,0;0,-1,0;0,-2,0;-5.2513,-2.8725,0;-4.7603,-.2619,0;5.5051,-1.9834,0;5.5007,-.9834,0;6.5051,-1.979,0;0,2.0104,0;0,3.0104,0;5.5095,-2.9833,0;-4.7551,-2.0043,0;-3.7603,-.2604,0;-6.1195,-2.3763,0;-5.7475,-3.7407,0;-4.7617,.7381,0;-5.7603,-.2633,0;6.5007,-.979,0;4.5007,-.9878,0;5.4963,.0166,0;6.5095,-2.9789,0;6.5007,-.979,0;7.5051,-1.9745,0;3.4988,-.6942,0;1.9994,-.6954,0;-2.0006,-3.298,0;-3.5,-3.3034,0;-1.3001,.2469,0;1.3001,.2469,0;3.5077,-3.2946,0;-2.0032,-.6976,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1863,-3.9882,0;1.3188,-3.4907,0;1.5038,-4.1732,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-4.8172,-3.1206,0;-4.7595,-.7619,0;5.0776,-3.2352,0;

Duplicates CHEMBL102718_s0_t0;CHEMBL102718_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.sdf

Formula	C₂₅H₁₉F₁₀NO₄
MW	587.43
InChIKey	NSHNYBPSXRQLAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.01
logP	7.0711
PSA	62.16
MR	124.324
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.75258
PM7_Total_Energy_ev	-9350.23689
PM7_Electronic_Energy_ev	-74841.38177
PM7_Dipole_Debye	3.55387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	472.77
PM7_COSMO_Volue_cubic_ang	594.22
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.3445593970533616
OPENEYE_Name	2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-3-methyl-phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
SMILES	c1cc(c(cc1C(C(F)(F)F)(C(F)(F)F)O)C)C(c2ccc(c(c2)OC(F)F)OC(F)F)Cc3cc[n+](cc3)[O-]
Canonical_SMILES	ON1CCC(CC1)C[C@@H](c1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O)c1ccc(c(c1)OC(F)F)OC(F)F
InChI	1/C25H19F10NO4/c1-13-10-16(23(37,24(30,31)32)25(33,34)35)3-4-17(13)18(11-14-6-8-36(38)9-7-14)15-2-5-19(39-21(26)27)20(12-15)40-22(28)29/h2-10,12,18,21-22,37H,11H2,1H3
InChI_3D	1S/C25H25F10NO4/c1-13-10-16(23(37,24(30,31)32)25(33,34)35)3-4-17(13)18(11-14-6-8-36(38)9-7-14)15-2-5-19(39-21(26)27)20(12-15)40-22(28)29/h2-5,10,12,14,18,21-22,37-38H,6-9,11H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:18,3,1,2,4,5,6,9,10,7,19,8,15,14,12,11,13,20,16,17,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(6,7)(8,9)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s6;s1d7;s3d8;s2;s5d6;s7d13;s4;s8d16;s15;s14;s12s13s19;;;s11;s23;s23;s9d10;s26;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s21;s22;s28;/rC:3.2501,-1.1279,0;2.25,-1.128,0;-2.2513,-2.8653,0;-3.2513,-2.8697,0;-.8675,.4975,0;.8675,.4975,0;3.2551,-2.8631,0;-2.2539,-1.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.7551,-1.9911,0;-1.75,-2,0;1.75,-2,0;;2.25,-2.872,0;-3.7552,-1.9999,0;-3.259,-1.1257,0;1.7526,-3.7395,0;0,-1,0;0,-2,0;-5.2513,-2.8725,0;-4.7603,-.2619,0;5.5051,-1.9834,0;5.5007,-.9834,0;6.5051,-1.979,0;0,2.0104,0;0,3.0104,0;5.5095,-2.9833,0;-4.7551,-2.0043,0;-3.7603,-.2604,0;-6.1195,-2.3763,0;-5.7475,-3.7407,0;-4.7617,.7381,0;-5.7603,-.2633,0;6.5007,-.979,0;4.5007,-.9878,0;5.4963,.0166,0;6.5095,-2.9789,0;6.5007,-.979,0;7.5051,-1.9745,0;3.4988,-.6942,0;1.9994,-.6954,0;-2.0006,-3.298,0;-3.5,-3.3034,0;-1.3001,.2469,0;1.3001,.2469,0;3.5077,-3.2946,0;-2.0032,-.6976,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1863,-3.9882,0;1.3188,-3.4907,0;1.5038,-4.1732,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-4.8172,-3.1206,0;-4.7595,-.7619,0;5.0776,-3.2352,0;
Duplicates	CHEMBL102718_s0_t0;CHEMBL102718_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102718_s0_t0.sdf