CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16908 (13205)

Formula C₁₆H₁₀ClF₄NO₂

MW 359.71

InChIKey ULYONBAOIMCNEH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.6706

PSA 38.33

MR 82.6597

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.48571

PM7_Total_Energy_ev -5006.57966

PM7_Electronic_Energy_ev -32108.88735

PM7_Dipole_Debye 2.46722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 320.66

PM7_COSMO_Volue_cubic_ang 364.43

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.5644423765211166

OPENEYE_Name (3~{S})-3-(5-chloro-2-methoxy-phenyl)-3-fluoro-6-(trifluoromethyl)indolin-2-one

SMILES c1cc(cc2c1C(C(=O)N2)(c3cc(ccc3OC)Cl)F)C(F)(F)F

Canonical_SMILES COc1ccc(cc1[C@]1(F)C(=O)Nc2c1ccc(c2)C(F)(F)F)Cl

InChI 1/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1

AuxInfo 1/1/N:15,2,4,1,3,6,5,9,12,7,8,10,11,13,14,16,24,20,21,22,23,17,18,19/E:(19,20,21)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCNOOFFFFClHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s6d7;s3d8;s4d5;;s7s8s13;;s9;s10s13;d13;s11s15;s14;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s17;/rC:.868,-.4978,0;;5.0746,-2.6914,0;5.9459,-2.1901,0;5.0806,-.6862,0;.868,1.5138,0;1.736,-.0012,0;4.2093,-1.1876,0;0,1.0058,0;1.736,1.0058,0;4.2107,-2.1876,0;5.9533,-1.185,0;3.2858,.5023,0;2.6938,-.3125,0;3.3425,-3.6863,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;3.344,-2.6863,0;2.287,-1.226,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;6.82,-.6863,0;.8677,-.9978,0;-.4327,-.2506,0;5.0731,-3.1914,0;6.3778,-2.442,0;5.0799,-.1862,0;.868,2.0138,0;2.8425,-3.6856,0;3.8425,-3.687,0;3.3417,-4.1863,0;2.8483,1.7924,0;

Duplicates DB16908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.sdf

Formula	C₁₆H₁₀ClF₄NO₂
MW	359.71
InChIKey	ULYONBAOIMCNEH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.6706
PSA	38.33
MR	82.6597
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.48571
PM7_Total_Energy_ev	-5006.57966
PM7_Electronic_Energy_ev	-32108.88735
PM7_Dipole_Debye	2.46722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	320.66
PM7_COSMO_Volue_cubic_ang	364.43
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.5644423765211166
OPENEYE_Name	(3~{S})-3-(5-chloro-2-methoxy-phenyl)-3-fluoro-6-(trifluoromethyl)indolin-2-one
SMILES	c1cc(cc2c1C(C(=O)N2)(c3cc(ccc3OC)Cl)F)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1[C@]1(F)C(=O)Nc2c1ccc(c2)C(F)(F)F)Cl
InChI	1/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1
AuxInfo	1/1/N:15,2,4,1,3,6,5,9,12,7,8,10,11,13,14,16,24,20,21,22,23,17,18,19/E:(19,20,21)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCNOOFFFFClHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s6d7;s3d8;s4d5;;s7s8s13;;s9;s10s13;d13;s11s15;s14;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s17;/rC:.868,-.4978,0;;5.0746,-2.6914,0;5.9459,-2.1901,0;5.0806,-.6862,0;.868,1.5138,0;1.736,-.0012,0;4.2093,-1.1876,0;0,1.0058,0;1.736,1.0058,0;4.2107,-2.1876,0;5.9533,-1.185,0;3.2858,.5023,0;2.6938,-.3125,0;3.3425,-3.6863,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;3.344,-2.6863,0;2.287,-1.226,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;6.82,-.6863,0;.8677,-.9978,0;-.4327,-.2506,0;5.0731,-3.1914,0;6.3778,-2.442,0;5.0799,-.1862,0;.868,2.0138,0;2.8425,-3.6856,0;3.8425,-3.687,0;3.3417,-4.1863,0;2.8483,1.7924,0;
Duplicates	DB16908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16908.sdf