CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09291_p0 (8940)

Formula C₂₅H₂₆F₆N₂O₂

MW 500.49

InChIKey FIVSJYGQAIEMOC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 6.3871

PSA 50.36

MR 124.38

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.43609

PM7_Total_Energy_ev -7180.09797

PM7_Electronic_Energy_ev -60664.49634

PM7_Dipole_Debye 6.37623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 449.79

PM7_COSMO_Volue_cubic_ang 561.77

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.5988985565605254

OPENEYE_Name (5~{S},8~{S})-8-[[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one

SMILES c1ccc(cc1)C2(CCC3(CCC(=O)N3)CN2)COC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=C1CC[C@@]2(N1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1

InChI 1/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,14,15,17,16,6,7,8,18,22,23,10,9,11,12,13,20,19,24,25,30,31,32,33,34,35,27,26,28,29/E:(3,4)(5,6)(11,12)(19,20)(24,25)(26,27,28,29,30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s14;;s16;;s9s16;s15s17s18;;s19;s10s21;s11;s12;s13s20;s18s19;d13;s22s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.2456,3.0039,0;-2.5734,4.1209,0;-.9423,4.7124,0;-1.3377,-1.1283,0;-2.2307,3.1759,0;-.5996,3.7674,0;-1.9309,4.8939,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;.5073,.8746,0;1.5163,.8746,0;1.5163,-.869,0;;2.0197,-.0049,0;-3.5159,1.6435,0;-1.3409,1.1245,0;-2.8733,2.4097,0;.3847,3.5911,0;-2.2718,5.834,0;2.617,-.8182,0;.5073,-.869,0;4.3869,-1.0853,0;-2.1071,1.7671,0;.561,4.5755,0;.2085,2.6068,0;1.3691,3.4149,0;-3.2119,5.4931,0;-1.3317,6.1749,0;-2.6127,6.7741,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;-1.0751,2.5339,0;-3.0659,4.2069,0;-.6193,5.0941,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;1.4301,1.3671,0;1.9866,1.0444,0;1.9857,-1.0412,0;1.4288,-1.3613,0;-3.1328,1.3222,0;-3.899,1.9648,0;-3.8372,1.2604,0;-1.6622,.7414,0;-1.0196,1.5076,0;-3.2564,2.731,0;2.4649,-1.2945,0;.2583,-1.3026,0;

Duplicates DB09291_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.sdf

Formula	C₂₅H₂₆F₆N₂O₂
MW	500.49
InChIKey	FIVSJYGQAIEMOC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	6.3871
PSA	50.36
MR	124.38
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.43609
PM7_Total_Energy_ev	-7180.09797
PM7_Electronic_Energy_ev	-60664.49634
PM7_Dipole_Debye	6.37623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	449.79
PM7_COSMO_Volue_cubic_ang	561.77
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.5988985565605254
OPENEYE_Name	(5~{S},8~{S})-8-[[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
SMILES	c1ccc(cc1)C2(CCC3(CCC(=O)N3)CN2)COC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=C1CC[C@@]2(N1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1
InChI	1/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,14,15,17,16,6,7,8,18,22,23,10,9,11,12,13,20,19,24,25,30,31,32,33,34,35,27,26,28,29/E:(3,4)(5,6)(11,12)(19,20)(24,25)(26,27,28,29,30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s14;;s16;;s9s16;s15s17s18;;s19;s10s21;s11;s12;s13s20;s18s19;d13;s22s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.2456,3.0039,0;-2.5734,4.1209,0;-.9423,4.7124,0;-1.3377,-1.1283,0;-2.2307,3.1759,0;-.5996,3.7674,0;-1.9309,4.8939,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;.5073,.8746,0;1.5163,.8746,0;1.5163,-.869,0;;2.0197,-.0049,0;-3.5159,1.6435,0;-1.3409,1.1245,0;-2.8733,2.4097,0;.3847,3.5911,0;-2.2718,5.834,0;2.617,-.8182,0;.5073,-.869,0;4.3869,-1.0853,0;-2.1071,1.7671,0;.561,4.5755,0;.2085,2.6068,0;1.3691,3.4149,0;-3.2119,5.4931,0;-1.3317,6.1749,0;-2.6127,6.7741,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;-1.0751,2.5339,0;-3.0659,4.2069,0;-.6193,5.0941,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;1.4301,1.3671,0;1.9866,1.0444,0;1.9857,-1.0412,0;1.4288,-1.3613,0;-3.1328,1.3222,0;-3.899,1.9648,0;-3.8372,1.2604,0;-1.6622,.7414,0;-1.0196,1.5076,0;-3.2564,2.731,0;2.4649,-1.2945,0;.2583,-1.3026,0;
Duplicates	DB09291_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p0.sdf