CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12275_t0 (10028)

Formula C₁₈H₁₇F₄N₃O₃

MW 399.35

InChIKey ZBRAJOQFSNYJMF-LQFNOIFHNA-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 4.18

logP 4.0526

PSA 80.26

MR 91.9955

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.14454

PM7_Total_Energy_ev -5746.0244

PM7_Electronic_Energy_ev -41203.17047

PM7_Dipole_Debye 3.50864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 367.55

PM7_COSMO_Volue_cubic_ang 429.82

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 4.1751191022698295

OPENEYE_Name (1~{S})-1-[6,7-bis(difluoromethoxy)-2-naphthyl]-2-methyl-1-(1~{H}-triazol-5-yl)propan-1-ol

SMILES c1cc(cc2c1cc(c(c2)OC(F)F)OC(F)F)C(c3cnn[nH]3)(C(C)C)O

Canonical_SMILES FC(Oc1cc2cc(ccc2cc1OC(F)F)[C@](c1[nH]nnc1)(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/h24H

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;d6;;;s13s14;;;s9s12s15;s6;d19;s12s20;s18;s10s16;s11s17;s16;s16;s17;s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s16;s17;s21;s22;/rC:-3.8042,-1.331,0;-3.4954,-.3793,0;-1.8359,-.9177,0;-3.4486,-3.0301,0;-1.4808,-2.6142,0;;-3.1385,-2.0794,0;-2.1545,-1.8714,0;-2.5112,-.1727,0;-2.7792,-3.7795,0;-1.7953,-3.5716,0;-.3065,.9518,0;-2.6136,2.7517,0;-3.8734,2.1091,0;-2.9223,1.8005,0;-4.0694,-4.9351,0;-.1492,-4.1105,0;-1.9711,1.4919,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.6624,2.4431,0;-3.0907,-4.7298,0;-1.1278,-4.3162,0;-3.864,-5.9138,0;-5.0481,-5.1405,0;.0566,-5.0891,0;.8294,-3.9047,0;-4.2936,-1.4336,0;-3.8296,-.0074,0;-1.3465,-.815,0;-3.938,-3.1328,0;-.9917,-2.5102,0;-.2944,-.4041,0;-2.138,2.5974,0;-3.0892,2.906,0;-2.4593,3.2273,0;-3.7191,2.5847,0;-4.0278,1.6336,0;-4.349,2.2635,0;-3.0766,1.3249,0;-4.1721,-4.4458,0;-.252,-3.6212,0;.5,2.0426,0;-1.1734,2.5472,0;

Duplicates DB12275_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.sdf

Formula	C₁₈H₁₇F₄N₃O₃
MW	399.35
InChIKey	ZBRAJOQFSNYJMF-LQFNOIFHNA-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	4.18
logP	4.0526
PSA	80.26
MR	91.9955
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.14454
PM7_Total_Energy_ev	-5746.0244
PM7_Electronic_Energy_ev	-41203.17047
PM7_Dipole_Debye	3.50864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	367.55
PM7_COSMO_Volue_cubic_ang	429.82
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	4.1751191022698295
OPENEYE_Name	(1~{S})-1-[6,7-bis(difluoromethoxy)-2-naphthyl]-2-methyl-1-(1~{H}-triazol-5-yl)propan-1-ol
SMILES	c1cc(cc2c1cc(c(c2)OC(F)F)OC(F)F)C(c3cnn[nH]3)(C(C)C)O
Canonical_SMILES	FC(Oc1cc2cc(ccc2cc1OC(F)F)[C@](c1[nH]nnc1)(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/h24H
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;d6;;;s13s14;;;s9s12s15;s6;d19;s12s20;s18;s10s16;s11s17;s16;s16;s17;s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s16;s17;s21;s22;/rC:-3.8042,-1.331,0;-3.4954,-.3793,0;-1.8359,-.9177,0;-3.4486,-3.0301,0;-1.4808,-2.6142,0;;-3.1385,-2.0794,0;-2.1545,-1.8714,0;-2.5112,-.1727,0;-2.7792,-3.7795,0;-1.7953,-3.5716,0;-.3065,.9518,0;-2.6136,2.7517,0;-3.8734,2.1091,0;-2.9223,1.8005,0;-4.0694,-4.9351,0;-.1492,-4.1105,0;-1.9711,1.4919,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.6624,2.4431,0;-3.0907,-4.7298,0;-1.1278,-4.3162,0;-3.864,-5.9138,0;-5.0481,-5.1405,0;.0566,-5.0891,0;.8294,-3.9047,0;-4.2936,-1.4336,0;-3.8296,-.0074,0;-1.3465,-.815,0;-3.938,-3.1328,0;-.9917,-2.5102,0;-.2944,-.4041,0;-2.138,2.5974,0;-3.0892,2.906,0;-2.4593,3.2273,0;-3.7191,2.5847,0;-4.0278,1.6336,0;-4.349,2.2635,0;-3.0766,1.3249,0;-4.1721,-4.4458,0;-.252,-3.6212,0;.5,2.0426,0;-1.1734,2.5472,0;
Duplicates	DB12275_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12275_t0.sdf