CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12275_t1 (10029)

Formula C₁₈H₁₇F₄N₃O₃

MW 399.35

InChIKey ZBRAJOQFSNYJMF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.0526

PSA 80.26

MR 91.9955

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.63472

PM7_Total_Energy_ev -5745.87963

PM7_Electronic_Energy_ev -41222.40708

PM7_Dipole_Debye 4.80693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 368.9

PM7_COSMO_Volue_cubic_ang 431.06

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.6001615129056987

OPENEYE_Name (1~{S})-1-[6,7-bis(difluoromethoxy)-2-naphthyl]-2-methyl-1-(2~{H}-triazol-4-yl)propan-1-ol

SMILES c1cc(cc2c1cc(c(c2)OC(F)F)OC(F)F)C(c3cn[nH]n3)(C(C)C)O

Canonical_SMILES FC(Oc1cc2cc(ccc2cc1OC(F)F)[C@](c1cn[nH]n1)(C(C)C)O)F

InChI 1/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,15,7,8,9,10,11,12,16,17,18,25,26,27,28,19,21,20,22,23,24/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;s3d5s7;s2d3;s4;s5d10;s6;;;s13s14;;;s9s12s15;d6;s19;d12s20;s18;s10s16;s11s17;s16;s16;s17;s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s16;s17;s20;s22;/rC:-4.794,3.3251,0;-3.8423,3.0162,0;-4.3807,1.3567,0;-6.4931,2.9694,0;-6.0772,1.0016,0;;-5.5423,2.6593,0;-5.3344,1.6753,0;-3.6356,2.032,0;-7.2425,2.3001,0;-7.0346,1.3161,0;-.3065,.9518,0;-.7113,2.1345,0;-1.3538,3.3943,0;-1.6624,2.4431,0;-8.3981,3.5902,0;-7.5734,-.33,0;-1.9711,1.4919,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-2.2797,.5407,0;-8.1927,2.6115,0;-7.7792,.6486,0;-9.3768,3.3849,0;-8.6035,4.5689,0;-8.552,-.5358,0;-7.3677,-1.3086,0;-4.8966,3.8144,0;-3.4704,3.3504,0;-4.2779,.8674,0;-6.5957,3.4588,0;-5.9732,.5125,0;-.2944,-.4041,0;-.8656,1.6589,0;-.5569,2.61,0;-.2357,1.9801,0;-.8782,3.2399,0;-1.8294,3.5486,0;-1.1995,3.8699,0;-2.138,2.5974,0;-7.9088,3.6929,0;-7.0841,-.2271,0;1.789,1.1056,0;-1.945,.1693,0;

Duplicates DB12275_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.sdf

Formula	C₁₈H₁₇F₄N₃O₃
MW	399.35
InChIKey	ZBRAJOQFSNYJMF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.0526
PSA	80.26
MR	91.9955
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.63472
PM7_Total_Energy_ev	-5745.87963
PM7_Electronic_Energy_ev	-41222.40708
PM7_Dipole_Debye	4.80693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	368.9
PM7_COSMO_Volue_cubic_ang	431.06
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.6001615129056987
OPENEYE_Name	(1~{S})-1-[6,7-bis(difluoromethoxy)-2-naphthyl]-2-methyl-1-(2~{H}-triazol-4-yl)propan-1-ol
SMILES	c1cc(cc2c1cc(c(c2)OC(F)F)OC(F)F)C(c3cn[nH]n3)(C(C)C)O
Canonical_SMILES	FC(Oc1cc2cc(ccc2cc1OC(F)F)[C@](c1cn[nH]n1)(C(C)C)O)F
InChI	1/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,15,7,8,9,10,11,12,16,17,18,25,26,27,28,19,21,20,22,23,24/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;s3d5s7;s2d3;s4;s5d10;s6;;;s13s14;;;s9s12s15;d6;s19;d12s20;s18;s10s16;s11s17;s16;s16;s17;s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s16;s17;s20;s22;/rC:-4.794,3.3251,0;-3.8423,3.0162,0;-4.3807,1.3567,0;-6.4931,2.9694,0;-6.0772,1.0016,0;;-5.5423,2.6593,0;-5.3344,1.6753,0;-3.6356,2.032,0;-7.2425,2.3001,0;-7.0346,1.3161,0;-.3065,.9518,0;-.7113,2.1345,0;-1.3538,3.3943,0;-1.6624,2.4431,0;-8.3981,3.5902,0;-7.5734,-.33,0;-1.9711,1.4919,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-2.2797,.5407,0;-8.1927,2.6115,0;-7.7792,.6486,0;-9.3768,3.3849,0;-8.6035,4.5689,0;-8.552,-.5358,0;-7.3677,-1.3086,0;-4.8966,3.8144,0;-3.4704,3.3504,0;-4.2779,.8674,0;-6.5957,3.4588,0;-5.9732,.5125,0;-.2944,-.4041,0;-.8656,1.6589,0;-.5569,2.61,0;-.2357,1.9801,0;-.8782,3.2399,0;-1.8294,3.5486,0;-1.1995,3.8699,0;-2.138,2.5974,0;-7.9088,3.6929,0;-7.0841,-.2271,0;1.789,1.1056,0;-1.945,.1693,0;
Duplicates	DB12275_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t1.sdf