CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103635_s0_t0 (3748)

Formula C₂₅H₁₉F₁₀NO₄

MW 587.43

InChIKey RPEZHXUAZRCSFO-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 -560.87468

PM7_Total_Energy_ev -9350.08473

PM7_Electronic_Energy_ev -74987.9911

PM7_Dipole_Debye 3.64914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 478.22

PM7_COSMO_Volue_cubic_ang 591.02

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.364477736318408

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

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

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

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

InChI_3D 1S/C25H25F10NO4/c1-13-10-15(2-4-18(13)23(37,24(30,31)32)25(33,34)35)17(11-14-6-8-36(38)9-7-14)16-3-5-19(39-21(26)27)20(12-16)40-22(28)29/h2-5,10,12,14,17,21-22,37-38H,6-9,11H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,1,3,2,4,5,6,9,10,7,19,8,15,14,11,12,20,13,16,17,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/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;s11s12s19;;;s13;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:-2.2513,-2.8653,0;-3.2513,-2.8697,0;2.2513,-1.1347,0;3.2513,-1.1303,0;-.8675,.4975,0;.8675,.4975,0;-2.2539,-1.1302,0;2.2539,-2.8698,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,-2,0;1.75,-2,0;-3.7552,-1.9999,0;;-3.259,-1.1257,0;3.7552,-2.0001,0;3.259,-2.8743,0;-4.1362,.3885,0;0,-1,0;0,-2,0;5.2513,-1.1275,0;3.2615,-4.6063,0;-5.5051,-2.0076,0;-5.5095,-1.0076,0;-6.5051,-2.012,0;0,2.0104,0;0,3.0104,0;-5.5007,-3.0076,0;4.7551,-1.9957,0;3.7603,-3.7396,0;6.1195,-1.6237,0;5.7475,-.2593,0;4.1283,-5.1051,0;2.7628,-5.4731,0;-6.5095,-1.012,0;-4.5096,-1.0032,0;-5.5139,-.0076,0;-6.5007,-3.012,0;-6.5095,-1.012,0;-7.5051,-2.0164,0;-2.0006,-3.298,0;-3.5,-3.3034,0;2.0006,-.702,0;3.5,-.6966,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0032,-.6976,0;2.0032,-3.3024,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7035,.6392,0;-4.3868,.8212,0;-4.5688,.1379,0;.5,-1,0;-.5,-1,0;0,-2.5,0;4.8172,-.8794,0;2.8281,-4.3569,0;-5.0666,-3.2557,0;

Duplicates CHEMBL103635_s0_t0;CHEMBL103635_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.sdf

Formula	C₂₅H₁₉F₁₀NO₄
MW	587.43
InChIKey	RPEZHXUAZRCSFO-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	-560.87468
PM7_Total_Energy_ev	-9350.08473
PM7_Electronic_Energy_ev	-74987.9911
PM7_Dipole_Debye	3.64914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	478.22
PM7_COSMO_Volue_cubic_ang	591.02
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.364477736318408
OPENEYE_Name	2-[4-[(1~{S})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-methyl-phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
SMILES	c1cc(c(cc1C(c2ccc(c(c2)OC(F)F)OC(F)F)Cc3cc[n+](cc3)[O-])C)C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	ON1CCC(CC1)C[C@@H](c1ccc(c(c1)C)C(C(F)(F)F)(C(F)(F)F)O)c1ccc(c(c1)OC(F)F)OC(F)F
InChI	1/C25H19F10NO4/c1-13-10-15(2-4-18(13)23(37,24(30,31)32)25(33,34)35)17(11-14-6-8-36(38)9-7-14)16-3-5-19(39-21(26)27)20(12-16)40-22(28)29/h2-10,12,17,21-22,37H,11H2,1H3
InChI_3D	1S/C25H25F10NO4/c1-13-10-15(2-4-18(13)23(37,24(30,31)32)25(33,34)35)17(11-14-6-8-36(38)9-7-14)16-3-5-19(39-21(26)27)20(12-16)40-22(28)29/h2-5,10,12,14,17,21-22,37-38H,6-9,11H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,1,3,2,4,5,6,9,10,7,19,8,15,14,11,12,20,13,16,17,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/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;s11s12s19;;;s13;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:-2.2513,-2.8653,0;-3.2513,-2.8697,0;2.2513,-1.1347,0;3.2513,-1.1303,0;-.8675,.4975,0;.8675,.4975,0;-2.2539,-1.1302,0;2.2539,-2.8698,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,-2,0;1.75,-2,0;-3.7552,-1.9999,0;;-3.259,-1.1257,0;3.7552,-2.0001,0;3.259,-2.8743,0;-4.1362,.3885,0;0,-1,0;0,-2,0;5.2513,-1.1275,0;3.2615,-4.6063,0;-5.5051,-2.0076,0;-5.5095,-1.0076,0;-6.5051,-2.012,0;0,2.0104,0;0,3.0104,0;-5.5007,-3.0076,0;4.7551,-1.9957,0;3.7603,-3.7396,0;6.1195,-1.6237,0;5.7475,-.2593,0;4.1283,-5.1051,0;2.7628,-5.4731,0;-6.5095,-1.012,0;-4.5096,-1.0032,0;-5.5139,-.0076,0;-6.5007,-3.012,0;-6.5095,-1.012,0;-7.5051,-2.0164,0;-2.0006,-3.298,0;-3.5,-3.3034,0;2.0006,-.702,0;3.5,-.6966,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0032,-.6976,0;2.0032,-3.3024,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7035,.6392,0;-4.3868,.8212,0;-4.5688,.1379,0;.5,-1,0;-.5,-1,0;0,-2.5,0;4.8172,-.8794,0;2.8281,-4.3569,0;-5.0666,-3.2557,0;
Duplicates	CHEMBL103635_s0_t0;CHEMBL103635_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103635_s0_t0.sdf