CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11369_s0 (9135)

Formula C₂₆H₁₇ClF₉N₃O₃

MW 625.89

InChIKey OXDDDHGGRFRLEE-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 6.7199

PSA 79.79

MR 134.5

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.91842

PM7_Total_Energy_ev -9325.71513

PM7_Electronic_Energy_ev -75139.25316

PM7_Dipole_Debye 1.05331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 516.05

PM7_COSMO_Volue_cubic_ang 628.51

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.573

PM7_Electronigativity_ev 5.573

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 4.072689352216103

OPENEYE_Name 4-[(5~{S})-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-~{N}-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)c(ccc2C(=O)NCC(=O)NCC(F)(F)F)C3=NOC(C3)(c4cc(cc(c4)Cl)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(NCC(F)(F)F)CNC(=O)c1ccc(c2c1cccc2)C1=NO[C@@](C1)(c1cc(Cl)cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)/f/h37-38H

InChI_3D 1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,22,23,14,15,16,10,11,12,13,17,19,18,21,26,24,25,42,39,40,41,33,34,35,36,37,38,28,29,27,31,30,32/E:(28,29,30)(31,32,33)(34,35,36)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFFFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;d3;d4s10;d5s10;d6s11;d7s8;s7d9;d8s9;s12;s13;;s17;s14s20;s19;;s15;s21;s23;d17;s18s22;s19s23;d18;d19;s21s27;s24;s24;s24;s25;s25;s25;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s22;s22;s23;s23;s28;s29;/rC:3.9893,.3145,0;4.5795,-.4998,0;2.9944,.2082,0;4.1749,-1.4203,0;1.1772,-1.7266,0;1.7685,-2.5401,0;-2.7152,.8281,0;-2.0128,-.7585,0;-3.7379,-.5736,0;2.5828,-.705,0;3.1741,-1.5185,0;1.5883,-.8097,0;2.7709,-2.4367,0;-1.9056,.241,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;3.3599,-3.2447,0;4.1328,-5.7751,0;;-.3065,.9518,0;3.5437,-4.967,0;4.3165,-7.4974,0;-4.4377,1.0165,0;-1.1837,2.4661,0;4.9056,-8.3055,0;1.3133,.9518,0;2.9546,-4.1589,0;3.7275,-6.6893,0;4.3543,-3.1386,0;5.1271,-5.669,0;.5008,1.5426,0;-5.0283,.2095,0;-3.8471,1.8234,0;-5.2447,1.6071,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;4.0975,-8.8945,0;5.7137,-7.7164,0;5.4947,-9.1135,0;-3.036,-2.1652,0;4.1925,.7714,0;5.0767,-.4466,0;2.7011,.6131,0;4.4683,-1.8251,0;.6799,-1.7783,0;1.5648,-2.9968,0;-2.6619,1.3252,0;-1.608,-1.052,0;-4.1957,-.7747,0;.0518,-.4973,0;-.4893,-.1031,0;3.9477,-4.6725,0;3.1397,-5.2616,0;4.7206,-7.2028,0;3.9125,-7.7919,0;2.4575,-4.212,0;3.2303,-6.7423,0;

Duplicates DB11369_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.sdf

Formula	C₂₆H₁₇ClF₉N₃O₃
MW	625.89
InChIKey	OXDDDHGGRFRLEE-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	6.7199
PSA	79.79
MR	134.5
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.91842
PM7_Total_Energy_ev	-9325.71513
PM7_Electronic_Energy_ev	-75139.25316
PM7_Dipole_Debye	1.05331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	516.05
PM7_COSMO_Volue_cubic_ang	628.51
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.573
PM7_Electronigativity_ev	5.573
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	4.072689352216103
OPENEYE_Name	4-[(5~{S})-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-~{N}-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)c(ccc2C(=O)NCC(=O)NCC(F)(F)F)C3=NOC(C3)(c4cc(cc(c4)Cl)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(NCC(F)(F)F)CNC(=O)c1ccc(c2c1cccc2)C1=NO[C@@](C1)(c1cc(Cl)cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)/f/h37-38H
InChI_3D	1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,22,23,14,15,16,10,11,12,13,17,19,18,21,26,24,25,42,39,40,41,33,34,35,36,37,38,28,29,27,31,30,32/E:(28,29,30)(31,32,33)(34,35,36)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFFFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;d3;d4s10;d5s10;d6s11;d7s8;s7d9;d8s9;s12;s13;;s17;s14s20;s19;;s15;s21;s23;d17;s18s22;s19s23;d18;d19;s21s27;s24;s24;s24;s25;s25;s25;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s22;s22;s23;s23;s28;s29;/rC:3.9893,.3145,0;4.5795,-.4998,0;2.9944,.2082,0;4.1749,-1.4203,0;1.1772,-1.7266,0;1.7685,-2.5401,0;-2.7152,.8281,0;-2.0128,-.7585,0;-3.7379,-.5736,0;2.5828,-.705,0;3.1741,-1.5185,0;1.5883,-.8097,0;2.7709,-2.4367,0;-1.9056,.241,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;3.3599,-3.2447,0;4.1328,-5.7751,0;;-.3065,.9518,0;3.5437,-4.967,0;4.3165,-7.4974,0;-4.4377,1.0165,0;-1.1837,2.4661,0;4.9056,-8.3055,0;1.3133,.9518,0;2.9546,-4.1589,0;3.7275,-6.6893,0;4.3543,-3.1386,0;5.1271,-5.669,0;.5008,1.5426,0;-5.0283,.2095,0;-3.8471,1.8234,0;-5.2447,1.6071,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;4.0975,-8.8945,0;5.7137,-7.7164,0;5.4947,-9.1135,0;-3.036,-2.1652,0;4.1925,.7714,0;5.0767,-.4466,0;2.7011,.6131,0;4.4683,-1.8251,0;.6799,-1.7783,0;1.5648,-2.9968,0;-2.6619,1.3252,0;-1.608,-1.052,0;-4.1957,-.7747,0;.0518,-.4973,0;-.4893,-.1031,0;3.9477,-4.6725,0;3.1397,-5.2616,0;4.7206,-7.2028,0;3.9125,-7.7919,0;2.4575,-4.212,0;3.2303,-6.7423,0;
Duplicates	DB11369_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11369_s0.sdf