CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11414_s0 (9172)

Formula C₂₂H₁₇Cl₂F₆N₃O₃

MW 556.3

InChIKey MLBZKOGAMRTSKP-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 55

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 5.97

logP 5.5097

PSA 79.79

MR 121.968

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.37205

PM7_Total_Energy_ev -7704.3031

PM7_Electronic_Energy_ev -58968.2251

PM7_Dipole_Debye 3.32782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 475.58

PM7_COSMO_Volue_cubic_ang 564.3

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -5.771

PM7_Electronigativity_ev 5.771

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 3.864520886516593

OPENEYE_Name 4-[(5~{R})-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-2-methyl-~{N}-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

SMILES c1cc(c(cc1C2=NOC(C2)(c3cc(cc(c3)Cl)Cl)C(F)(F)F)C)C(=O)NCC(=O)NCC(F)(F)F

Canonical_SMILES O=C(NCC(F)(F)F)CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(c1)Cl)C(F)(F)F

InChI 1/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/f/h31-32H

InChI_3D 1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/t20-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,16,19,20,10,7,9,11,12,8,13,15,14,17,22,21,35,36,32,33,34,29,30,31,24,25,23,27,26,28/E:(5,6)(14,15)(23,24)(25,26,27)(28,29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClClHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;d4s5;s3d8;s4d6;d5s6;s7;s8;;s13;s9s16;s10;s15;;s17;s20;d13;s14s19;s15s20;d14;d15;s17s23;s21;s21;s21;s22;s22;s22;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;-2.7152,.8281,0;-2.0128,-.7585,0;-3.7379,-.5736,0;1.5883,-.8097,0;2.7649,-2.4334,0;-1.9056,.241,0;1.7659,-2.5446,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;3.3552,-3.2406,0;5.5301,-4.7471,0;;-.3065,.9518,0;1.3594,-3.4583,0;4.9398,-3.94,0;7.1147,-5.4466,0;-1.1837,2.4661,0;7.7051,-6.2537,0;1.3133,.9518,0;4.3494,-3.1329,0;6.5243,-4.6394,0;2.9514,-4.1554,0;5.1263,-5.662,0;.5008,1.5426,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;8.5122,-5.6633,0;6.8979,-6.8441,0;8.2954,-7.0608,0;-4.4377,1.0165,0;-3.036,-2.1652,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;-2.6619,1.3252,0;-1.608,-1.052,0;-4.1957,-.7747,0;.0518,-.4973,0;-.4893,-.1031,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;4.5362,-4.2352,0;5.3433,-3.6448,0;6.7111,-5.7417,0;7.5183,-5.1514,0;4.5513,-2.6754,0;6.7262,-4.182,0;

Duplicates DB11414_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.sdf

Formula	C₂₂H₁₇Cl₂F₆N₃O₃
MW	556.3
InChIKey	MLBZKOGAMRTSKP-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	55
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	5.97
logP	5.5097
PSA	79.79
MR	121.968
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.37205
PM7_Total_Energy_ev	-7704.3031
PM7_Electronic_Energy_ev	-58968.2251
PM7_Dipole_Debye	3.32782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	475.58
PM7_COSMO_Volue_cubic_ang	564.3
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-5.771
PM7_Electronigativity_ev	5.771
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	3.864520886516593
OPENEYE_Name	4-[(5~{R})-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-2-methyl-~{N}-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILES	c1cc(c(cc1C2=NOC(C2)(c3cc(cc(c3)Cl)Cl)C(F)(F)F)C)C(=O)NCC(=O)NCC(F)(F)F
Canonical_SMILES	O=C(NCC(F)(F)F)CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(c1)Cl)C(F)(F)F
InChI	1/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/f/h31-32H
InChI_3D	1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/t20-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,16,19,20,10,7,9,11,12,8,13,15,14,17,22,21,35,36,32,33,34,29,30,31,24,25,23,27,26,28/E:(5,6)(14,15)(23,24)(25,26,27)(28,29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClClHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;d4s5;s3d8;s4d6;d5s6;s7;s8;;s13;s9s16;s10;s15;;s17;s20;d13;s14s19;s15s20;d14;d15;s17s23;s21;s21;s21;s22;s22;s22;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;-2.7152,.8281,0;-2.0128,-.7585,0;-3.7379,-.5736,0;1.5883,-.8097,0;2.7649,-2.4334,0;-1.9056,.241,0;1.7659,-2.5446,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;3.3552,-3.2406,0;5.5301,-4.7471,0;;-.3065,.9518,0;1.3594,-3.4583,0;4.9398,-3.94,0;7.1147,-5.4466,0;-1.1837,2.4661,0;7.7051,-6.2537,0;1.3133,.9518,0;4.3494,-3.1329,0;6.5243,-4.6394,0;2.9514,-4.1554,0;5.1263,-5.662,0;.5008,1.5426,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;8.5122,-5.6633,0;6.8979,-6.8441,0;8.2954,-7.0608,0;-4.4377,1.0165,0;-3.036,-2.1652,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;-2.6619,1.3252,0;-1.608,-1.052,0;-4.1957,-.7747,0;.0518,-.4973,0;-.4893,-.1031,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;4.5362,-4.2352,0;5.3433,-3.6448,0;6.7111,-5.7417,0;7.5183,-5.1514,0;4.5513,-2.6754,0;6.7262,-4.182,0;
Duplicates	DB11414_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11414_s0.sdf