CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12436_p7 (10200)

Formula C₂₁H₂₄F₃N₆O

MW 433.46

InChIKey XILNRORTJVDYRH-JFUMNGHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 2.5752

PSA 81.47

MR 112.798

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.3795

PM7_Total_Energy_ev -5703.98999

PM7_Electronic_Energy_ev -47778.25385

PM7_Dipole_Debye 15.54066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.666

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 402.38

PM7_COSMO_Volue_cubic_ang 499.26

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 12.666

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -8.42

PM7_Electronigativity_ev 8.42

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 8.348610456900612

OPENEYE_Name [2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl-[(2~{S},3~{S})-2-phenyl-3-piperidyl]ammonium

SMILES c1ccc(cc1)C2C(CCCN2)[NH2+]Cc3cc(ccc3OC)n4c(nnn4)C(F)(F)F

Canonical_SMILES COc1ccc(cc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F

InChI 1/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/p+1/fC21H24F3N6O/h26H/q+1

InChI_3D 1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/p+1/t17-,19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,14,4,5,15,6,7,16,8,20,9,10,11,18,12,17,13,21,29,30,31,26,27,22,23,24,25,28/E:(3,4)(6,7)(22,23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s14;s14;s9;s15s17;;s10;s13;d13;s22;d23;s11s13s24;s16s17;s18s20;s12s19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s26;s27;s27;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;2.8338,-4.9113,0;1.8437,-4.7378,0;3.1334,-3.2024,0;1.4725,3.1448,0;2.1433,-3.0288,0;3.4736,-4.1427,0;1.4934,-3.7956,0;5.6386,-5.3427,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.1336,-4.3897,0;1.8031,-2.0885,0;5.1691,-6.2256,0;6.6294,-5.2067,0;6.8038,-4.2205,0;5.9207,-3.7477,0;5.1973,-4.4449,0;0,2.0104,0;1.4629,-1.1481,0;.5084,-3.623,0;6.052,-6.6952,0;4.2862,-5.7561,0;4.6995,-7.1086,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;3.006,-5.3807,0;1.5238,-5.1221,0;3.4549,-2.8195,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.2498,-4.7107,0;-.5169,-4.0687,0;-.4546,-4.773,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;1.933,-.978,0;.9927,-1.3182,0;

Duplicates DB12436_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.sdf

Formula	C₂₁H₂₄F₃N₆O
MW	433.46
InChIKey	XILNRORTJVDYRH-JFUMNGHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	2.5752
PSA	81.47
MR	112.798
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.3795
PM7_Total_Energy_ev	-5703.98999
PM7_Electronic_Energy_ev	-47778.25385
PM7_Dipole_Debye	15.54066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.666
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	402.38
PM7_COSMO_Volue_cubic_ang	499.26
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	12.666
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-8.42
PM7_Electronigativity_ev	8.42
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	8.348610456900612
OPENEYE_Name	[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl-[(2~{S},3~{S})-2-phenyl-3-piperidyl]ammonium
SMILES	c1ccc(cc1)C2C(CCCN2)[NH2+]Cc3cc(ccc3OC)n4c(nnn4)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChI	1/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/p+1/fC21H24F3N6O/h26H/q+1
InChI_3D	1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/p+1/t17-,19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,14,4,5,15,6,7,16,8,20,9,10,11,18,12,17,13,21,29,30,31,26,27,22,23,24,25,28/E:(3,4)(6,7)(22,23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s14;s14;s9;s15s17;;s10;s13;d13;s22;d23;s11s13s24;s16s17;s18s20;s12s19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s26;s27;s27;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;2.8338,-4.9113,0;1.8437,-4.7378,0;3.1334,-3.2024,0;1.4725,3.1448,0;2.1433,-3.0288,0;3.4736,-4.1427,0;1.4934,-3.7956,0;5.6386,-5.3427,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.1336,-4.3897,0;1.8031,-2.0885,0;5.1691,-6.2256,0;6.6294,-5.2067,0;6.8038,-4.2205,0;5.9207,-3.7477,0;5.1973,-4.4449,0;0,2.0104,0;1.4629,-1.1481,0;.5084,-3.623,0;6.052,-6.6952,0;4.2862,-5.7561,0;4.6995,-7.1086,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;3.006,-5.3807,0;1.5238,-5.1221,0;3.4549,-2.8195,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.2498,-4.7107,0;-.5169,-4.0687,0;-.4546,-4.773,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;1.933,-.978,0;.9927,-1.3182,0;
Duplicates	DB12436_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p7.sdf