CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12436_p0 (10199)

Formula C₂₁H₂₃F₃N₆O

MW 432.45

InChIKey XILNRORTJVDYRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.9923

PSA 76.89

MR 111.54

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.39107

PM7_Total_Energy_ev -5696.33022

PM7_Electronic_Energy_ev -47607.72265

PM7_Dipole_Debye 7.96316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.571

PM7_COSMO_Area_square_ang 399.43

PM7_COSMO_Volue_cubic_ang 499.87

PM7_Electron_Affinity_ev 1.571

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.7633422343141207

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

SMILES c1ccc(cc1)C2C(CCCN2)NCc3cc(ccc3OC)n4c(nnn4)C(F)(F)F

Canonical_SMILES COc1ccc(cc1CN[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

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/t17-,19-/m0/s1

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6374,-2.8516,0;5.9849,-1.9084,0;4.0093,-2.2518,0;1.4725,3.1448,0;4.3568,-1.3086,0;4.6514,-3.0186,0;5.3464,-1.1321,0;4.6009,-5.4934,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.0523,.5748,0;3.2333,.0331,0;5.6002,-5.5311,0;3.9854,-6.2816,0;3.0452,-5.9368,0;3.0801,-4.9357,0;4.0464,-4.6607,0;0,2.0104,0;2.5912,.7997,0;5.6921,-.1938,0;5.5625,-6.5304,0;5.6379,-4.5318,0;6.5995,-5.5688,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.9567,-3.2364,0;6.4779,-1.825,0;3.5167,-2.3374,0;-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;1.0376,.0273,0;4.668,.2549,0;5.4366,.8947,0;4.7324,.9591,0;3.6166,.3541,0;2.8499,-.288,0;0,2.5104,0;2.7627,1.2694,0;

Duplicates DB12436_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.sdf

Formula	C₂₁H₂₃F₃N₆O
MW	432.45
InChIKey	XILNRORTJVDYRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.9923
PSA	76.89
MR	111.54
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.39107
PM7_Total_Energy_ev	-5696.33022
PM7_Electronic_Energy_ev	-47607.72265
PM7_Dipole_Debye	7.96316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.571
PM7_COSMO_Area_square_ang	399.43
PM7_COSMO_Volue_cubic_ang	499.87
PM7_Electron_Affinity_ev	1.571
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.7633422343141207
OPENEYE_Name	(2~{S},3~{S})-~{N}-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenyl-piperidin-3-amine
SMILES	c1ccc(cc1)C2C(CCCN2)NCc3cc(ccc3OC)n4c(nnn4)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1CN[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
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/t17-,19-/m0/s1
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6374,-2.8516,0;5.9849,-1.9084,0;4.0093,-2.2518,0;1.4725,3.1448,0;4.3568,-1.3086,0;4.6514,-3.0186,0;5.3464,-1.1321,0;4.6009,-5.4934,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.0523,.5748,0;3.2333,.0331,0;5.6002,-5.5311,0;3.9854,-6.2816,0;3.0452,-5.9368,0;3.0801,-4.9357,0;4.0464,-4.6607,0;0,2.0104,0;2.5912,.7997,0;5.6921,-.1938,0;5.5625,-6.5304,0;5.6379,-4.5318,0;6.5995,-5.5688,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.9567,-3.2364,0;6.4779,-1.825,0;3.5167,-2.3374,0;-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;1.0376,.0273,0;4.668,.2549,0;5.4366,.8947,0;4.7324,.9591,0;3.6166,.3541,0;2.8499,-.288,0;0,2.5104,0;2.7627,1.2694,0;
Duplicates	DB12436_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12436_p0.sdf