CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12682 (10465)

Formula C₂₅H₂₃F₃N₄O₂

MW 468.48

InChIKey ZTFBIUXIQYRUNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.0572

PSA 65.97

MR 121.604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.66719

PM7_Total_Energy_ev -6110.98038

PM7_Electronic_Energy_ev -43958.94075

PM7_Dipole_Debye 3.31341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 496.88

PM7_COSMO_Volue_cubic_ang 546.69

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.6293460429769393

OPENEYE_Name 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole

SMILES c1cc(ccc1C=Cc2nc(co2)COc3ccc(cc3)CCCCn4ccnn4)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F

InChI 1/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2

InChI_3D 1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+

AuxInfo 1/0/N:22,23,20,1,2,5,6,18,3,4,7,8,19,9,24,10,21,11,13,12,14,16,15,17,25,32,33,34,26,27,28,29,31,30/E:(4,5)(6,7)(9,10)(11,12)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s5d6;s3d4;s7d8;d11;;s12;s17w18;s13;s16;s20;s22;s23;s14;s9;s16d17;d26;s10s24s28;s11s17;s15s21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-5.1384,13.7826,0;-3.5544,14.4907,0;-5.5486,14.7003,0;-3.9647,15.4084,0;-.3751,7.0388,0;1.3599,7.0414,0;-.3766,8.044,0;1.3584,8.0466,0;;-.3065,.9518,0;-2.1585,10.1434,0;-4.1434,13.6825,0;.4932,6.5426,0;-4.9639,15.5178,0;.4901,8.553,0;-1.245,10.5503,0;-2.3324,11.7536,0;-3.7352,12.7696,0;-2.7405,12.6666,0;.4947,5.5426,0;-.3782,10.0517,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;-5.372,16.4308,0;1.0015,0,0;-1.3525,11.546,0;1.3133,.9518,0;.5008,1.5426,0;-2.8325,10.8825,0;.4886,9.553,0;-6.2849,16.0226,0;-4.4591,16.8389,0;-5.7801,17.3437,0;-5.431,13.3772,0;-3.0572,14.4385,0;-6.0461,14.7503,0;-3.6702,15.8125,0;-.8074,6.7875,0;1.7929,6.7915,0;-.8108,8.292,0;1.7917,8.296,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.2609,9.654,0;-4.0285,12.3646,0;-2.4473,13.0715,0;.9947,5.5434,0;-.0053,5.5418,0;-.1289,10.4851,0;-.6276,9.6183,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB12682

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.sdf

Formula	C₂₅H₂₃F₃N₄O₂
MW	468.48
InChIKey	ZTFBIUXIQYRUNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.0572
PSA	65.97
MR	121.604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.66719
PM7_Total_Energy_ev	-6110.98038
PM7_Electronic_Energy_ev	-43958.94075
PM7_Dipole_Debye	3.31341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	496.88
PM7_COSMO_Volue_cubic_ang	546.69
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.6293460429769393
OPENEYE_Name	4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole
SMILES	c1cc(ccc1C=Cc2nc(co2)COc3ccc(cc3)CCCCn4ccnn4)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
InChI	1/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2
InChI_3D	1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
AuxInfo	1/0/N:22,23,20,1,2,5,6,18,3,4,7,8,19,9,24,10,21,11,13,12,14,16,15,17,25,32,33,34,26,27,28,29,31,30/E:(4,5)(6,7)(9,10)(11,12)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s5d6;s3d4;s7d8;d11;;s12;s17w18;s13;s16;s20;s22;s23;s14;s9;s16d17;d26;s10s24s28;s11s17;s15s21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-5.1384,13.7826,0;-3.5544,14.4907,0;-5.5486,14.7003,0;-3.9647,15.4084,0;-.3751,7.0388,0;1.3599,7.0414,0;-.3766,8.044,0;1.3584,8.0466,0;;-.3065,.9518,0;-2.1585,10.1434,0;-4.1434,13.6825,0;.4932,6.5426,0;-4.9639,15.5178,0;.4901,8.553,0;-1.245,10.5503,0;-2.3324,11.7536,0;-3.7352,12.7696,0;-2.7405,12.6666,0;.4947,5.5426,0;-.3782,10.0517,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;-5.372,16.4308,0;1.0015,0,0;-1.3525,11.546,0;1.3133,.9518,0;.5008,1.5426,0;-2.8325,10.8825,0;.4886,9.553,0;-6.2849,16.0226,0;-4.4591,16.8389,0;-5.7801,17.3437,0;-5.431,13.3772,0;-3.0572,14.4385,0;-6.0461,14.7503,0;-3.6702,15.8125,0;-.8074,6.7875,0;1.7929,6.7915,0;-.8108,8.292,0;1.7917,8.296,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.2609,9.654,0;-4.0285,12.3646,0;-2.4473,13.0715,0;.9947,5.5434,0;-.0053,5.5418,0;-.1289,10.4851,0;-.6276,9.6183,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB12682
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12682.sdf