CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09291_p7 (8941)

Formula C₂₅H₂₇F₆N₂O₂

MW 501.5

InChIKey FIVSJYGQAIEMOC-NJTRNUHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 6.6013

PSA 54.94

MR 125.343

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.31423

PM7_Total_Energy_ev -7186.84478

PM7_Electronic_Energy_ev -61579.56689

PM7_Dipole_Debye 18.7352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.995

PM7_LUMO_Energy_ev -4.034

PM7_COSMO_Area_square_ang 446.84

PM7_COSMO_Volue_cubic_ang 567.56

PM7_Electron_Affinity_ev 4.034

PM7_Ionization_Energy_ev 12.995

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -8.5145

PM7_Electronigativity_ev 8.5145

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 8.090247768106238

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

SMILES c1ccc(cc1)C2(CCC3(CCC(=O)N3)C[NH2+]2)COC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=C1CC[C@@]2(N1)CC[C@@]([NH2+]C2)(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)/p+1/fC25H27F6N2O2/h32-33H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.0422,4.5194,0;-5.1592,3.1916,0;-5.7506,4.8226,0;-1.3377,-1.1283,0;-4.2142,3.5342,0;-4.8056,5.1653,0;-5.9322,3.834,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;.5073,-.869,0;1.5163,-.869,0;1.5163,.8746,0;;2.0197,-.0049,0;-2.2307,3.1759,0;-1.3409,1.1245,0;-2.8733,2.4097,0;-4.6294,6.1497,0;-6.8723,3.4931,0;2.617,-.8182,0;.5073,.8746,0;4.3869,-1.0853,0;-2.1071,1.7671,0;-5.6137,6.3259,0;-3.645,5.9734,0;-4.4531,7.134,0;-6.5314,2.553,0;-7.2132,4.4332,0;-7.8124,3.1522,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;-3.5721,4.6898,0;-5.2451,2.699,0;-6.1323,5.1456,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-2.6138,3.4972,0;-1.8476,2.8546,0;-1.9094,3.559,0;-1.6622,.7414,0;-1.0196,1.5076,0;-3.1946,2.0266,0;2.4649,-1.2945,0;.0377,1.0462,0;.5945,1.3669,0;

Duplicates DB09291_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.sdf

Formula	C₂₅H₂₇F₆N₂O₂
MW	501.5
InChIKey	FIVSJYGQAIEMOC-NJTRNUHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	6.6013
PSA	54.94
MR	125.343
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.31423
PM7_Total_Energy_ev	-7186.84478
PM7_Electronic_Energy_ev	-61579.56689
PM7_Dipole_Debye	18.7352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.995
PM7_LUMO_Energy_ev	-4.034
PM7_COSMO_Area_square_ang	446.84
PM7_COSMO_Volue_cubic_ang	567.56
PM7_Electron_Affinity_ev	4.034
PM7_Ionization_Energy_ev	12.995
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-8.5145
PM7_Electronigativity_ev	8.5145
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	8.090247768106238
OPENEYE_Name	(5~{S},8~{S})-8-[[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1-aza-9-azoniaspiro[4.5]decan-2-one
SMILES	c1ccc(cc1)C2(CCC3(CCC(=O)N3)C[NH2+]2)COC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=C1CC[C@@]2(N1)CC[C@@]([NH2+]C2)(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)/p+1/fC25H27F6N2O2/h32-33H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.0422,4.5194,0;-5.1592,3.1916,0;-5.7506,4.8226,0;-1.3377,-1.1283,0;-4.2142,3.5342,0;-4.8056,5.1653,0;-5.9322,3.834,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;.5073,-.869,0;1.5163,-.869,0;1.5163,.8746,0;;2.0197,-.0049,0;-2.2307,3.1759,0;-1.3409,1.1245,0;-2.8733,2.4097,0;-4.6294,6.1497,0;-6.8723,3.4931,0;2.617,-.8182,0;.5073,.8746,0;4.3869,-1.0853,0;-2.1071,1.7671,0;-5.6137,6.3259,0;-3.645,5.9734,0;-4.4531,7.134,0;-6.5314,2.553,0;-7.2132,4.4332,0;-7.8124,3.1522,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;-3.5721,4.6898,0;-5.2451,2.699,0;-6.1323,5.1456,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-2.6138,3.4972,0;-1.8476,2.8546,0;-1.9094,3.559,0;-1.6622,.7414,0;-1.0196,1.5076,0;-3.1946,2.0266,0;2.4649,-1.2945,0;.0377,1.0462,0;.5945,1.3669,0;
Duplicates	DB09291_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09291_p7.sdf