CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102784_s0_t0 (2899)

Formula C₂₅H₁₉F₁₀NO₄

MW 587.43

InChIKey ODBDVZDFRNCOCN-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 2

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 7.14

logP 7.0087

PSA 62.16

MR 124.165

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.41194

PM7_Total_Energy_ev -9350.0479

PM7_Electronic_Energy_ev -75207.05794

PM7_Dipole_Debye 5.16281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 478.08

PM7_COSMO_Volue_cubic_ang 599.79

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.4211237998989388

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

SMILES c1cc(ccc1C(c2ccc(c(c2)OC(F)F)OC(F)F)C(c3cc[n+](cc3)[O-])C)C(C(F)(F)F)(C(F)(F)F)O

Canonical_SMILES ON1CCC(CC1)[C@H]([C@H](c1ccc(c(c1)OC(F)F)OC(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C

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

InChI_3D 1S/C25H25F10NO4/c1-13(14-8-10-36(38)11-9-14)20(16-4-7-18(39-21(26)27)19(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-7,12-14,20-22,37-38H,8-11H2,1H3/t13-,20+/m1/s1

AuxInfo 1/0/N:18,1,2,5,3,4,6,7,8,10,11,9,20,15,12,14,13,16,17,19,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(2,3)(5,6)(8,9)(10,11)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s5d9;s7d8;s6;s9d16;;s12s14;s15s18s19;;;s13;s23;s23;s10d11;s26;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s20;s21;s22;s28;/rC:-.1325,-3.9975,0;-1.8675,-3.9975,0;-.1325,-5.0027,0;-1.8675,-5.0027,0;-3.2513,-2.6153,0;-4.2513,-2.6197,0;-.8675,.4975,0;.8675,.4975,0;-3.2539,-.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-1,-3.5,0;-1,-5.5104,0;-2.75,-1.75,0;;-4.7552,-1.7499,0;-4.259,-.8757,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;-6.2513,-2.6225,0;-4.2615,.8563,0;-1,-7.2604,0;-2,-7.2604,0;-1,-8.2604,0;0,2.0104,0;0,3.0104,0;0,-7.2604,0;-5.7551,-1.7543,0;-4.7603,-.0104,0;-7.1195,-2.1263,0;-6.7475,-3.4907,0;-5.1283,1.3551,0;-3.7628,1.7231,0;-2,-8.2604,0;-2,-6.2604,0;-3,-7.2604,0;0,-8.2604,0;-2,-8.2604,0;-1,-9.2604,0;.3001,-3.7469,0;-2.3001,-3.7469,0;.3012,-5.2514,0;-2.3012,-5.2514,0;-3.0006,-3.048,0;-4.5,-3.0534,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0032,-.4476,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1,-1.25,0;0,-2.25,0;-5.8172,-2.8706,0;-3.8281,.6069,0;.25,-6.8274,0;

Duplicates CHEMBL102784_s0_t0;CHEMBL102784_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.sdf

Formula	C₂₅H₁₉F₁₀NO₄
MW	587.43
InChIKey	ODBDVZDFRNCOCN-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	2
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	7.14
logP	7.0087
PSA	62.16
MR	124.165
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.41194
PM7_Total_Energy_ev	-9350.0479
PM7_Electronic_Energy_ev	-75207.05794
PM7_Dipole_Debye	5.16281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	478.08
PM7_COSMO_Volue_cubic_ang	599.79
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.4211237998989388
OPENEYE_Name	2-[4-[(1~{S},2~{S})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)propyl]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
SMILES	c1cc(ccc1C(c2ccc(c(c2)OC(F)F)OC(F)F)C(c3cc[n+](cc3)[O-])C)C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	ON1CCC(CC1)[C@H]([C@H](c1ccc(c(c1)OC(F)F)OC(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
InChI	1/C25H19F10NO4/c1-13(14-8-10-36(38)11-9-14)20(16-4-7-18(39-21(26)27)19(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-13,20-22,37H,1H3
InChI_3D	1S/C25H25F10NO4/c1-13(14-8-10-36(38)11-9-14)20(16-4-7-18(39-21(26)27)19(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-7,12-14,20-22,37-38H,8-11H2,1H3/t13-,20+/m1/s1
AuxInfo	1/0/N:18,1,2,5,3,4,6,7,8,10,11,9,20,15,12,14,13,16,17,19,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(2,3)(5,6)(8,9)(10,11)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s5d9;s7d8;s6;s9d16;;s12s14;s15s18s19;;;s13;s23;s23;s10d11;s26;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s20;s21;s22;s28;/rC:-.1325,-3.9975,0;-1.8675,-3.9975,0;-.1325,-5.0027,0;-1.8675,-5.0027,0;-3.2513,-2.6153,0;-4.2513,-2.6197,0;-.8675,.4975,0;.8675,.4975,0;-3.2539,-.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-1,-3.5,0;-1,-5.5104,0;-2.75,-1.75,0;;-4.7552,-1.7499,0;-4.259,-.8757,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;-6.2513,-2.6225,0;-4.2615,.8563,0;-1,-7.2604,0;-2,-7.2604,0;-1,-8.2604,0;0,2.0104,0;0,3.0104,0;0,-7.2604,0;-5.7551,-1.7543,0;-4.7603,-.0104,0;-7.1195,-2.1263,0;-6.7475,-3.4907,0;-5.1283,1.3551,0;-3.7628,1.7231,0;-2,-8.2604,0;-2,-6.2604,0;-3,-7.2604,0;0,-8.2604,0;-2,-8.2604,0;-1,-9.2604,0;.3001,-3.7469,0;-2.3001,-3.7469,0;.3012,-5.2514,0;-2.3012,-5.2514,0;-3.0006,-3.048,0;-4.5,-3.0534,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0032,-.4476,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1,-1.25,0;0,-2.25,0;-5.8172,-2.8706,0;-3.8281,.6069,0;.25,-6.8274,0;
Duplicates	CHEMBL102784_s0_t0;CHEMBL102784_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102784_s0_t0.sdf