CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00605_s0 (664)

Formula C₂₀H₁₇FO₃S

MW 356.41

InChIKey MLKXDPUZXIRXEP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 5.2312

PSA 73.58

MR 98.3473

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.84973

PM7_Total_Energy_ev -4213.3085

PM7_Electronic_Energy_ev -30284.75278

PM7_Dipole_Debye 3.35556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 357.66

PM7_COSMO_Volue_cubic_ang 414.33

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.250378595935603

OPENEYE_Name 2-[(3~{Z})-6-fluoro-2-methyl-3-[[4-[(~{S})-methylsulfinyl]phenyl]methylene]inden-1-yl]acetic acid

SMILES c1cc(cc2c1C(=Cc3ccc(cc3)S(=O)C)C(=C2CC(=O)O)C)F

Canonical_SMILES OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)[S@@](=O)C)/c2c1cc(F)cc2

InChI 1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m0/s1

AuxInfo 1/1/N:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,24,21,23,22,25/E:(3,4)(6,7)(22,23)/F:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,24,23,21,22,25/E:(3,4)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s9;s8;d13s14;s10w14;;s15;;s13s17;d17;;s17;s11;s12s19d22;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:.868,.5079,0;2.8774,3.6687,0;1.588,2.5078,0;;2.2048,4.4157,0;.9154,3.2548,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.5655,2.7185,0;0,-1.0058,0;1.2204,4.2126,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;3.2346,1.9753,0;3.3117,-3.2205,0;4.2858,-.5035,0;.8603,5.9068,0;3.0028,-2.2695,0;2.6426,-3.9637,0;-.4269,4.7479,0;4.2899,-3.4285,0;-.8653,-1.507,0;.5513,4.9557,0;.868,1.0079,0;3.3666,3.7719,0;1.4341,2.032,0;-.4337,.2487,0;2.3607,4.8908,0;.4266,3.1494,0;.8677,-2.0037,0;3.7237,2.0793,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;.3848,6.0613,0;1.3358,5.7523,0;1.0148,6.3823,0;3.4783,-2.115,0;2.5272,-2.424,0;4.4444,-3.904,0;

Duplicates DB00605_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.sdf

Formula	C₂₀H₁₇FO₃S
MW	356.41
InChIKey	MLKXDPUZXIRXEP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	5.2312
PSA	73.58
MR	98.3473
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.84973
PM7_Total_Energy_ev	-4213.3085
PM7_Electronic_Energy_ev	-30284.75278
PM7_Dipole_Debye	3.35556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	357.66
PM7_COSMO_Volue_cubic_ang	414.33
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.250378595935603
OPENEYE_Name	2-[(3~{Z})-6-fluoro-2-methyl-3-[[4-[(~{S})-methylsulfinyl]phenyl]methylene]inden-1-yl]acetic acid
SMILES	c1cc(cc2c1C(=Cc3ccc(cc3)S(=O)C)C(=C2CC(=O)O)C)F
Canonical_SMILES	OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)[S@@](=O)C)/c2c1cc(F)cc2
InChI	1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m0/s1
AuxInfo	1/1/N:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,24,21,23,22,25/E:(3,4)(6,7)(22,23)/F:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,24,23,21,22,25/E:(3,4)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s9;s8;d13s14;s10w14;;s15;;s13s17;d17;;s17;s11;s12s19d22;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:.868,.5079,0;2.8774,3.6687,0;1.588,2.5078,0;;2.2048,4.4157,0;.9154,3.2548,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.5655,2.7185,0;0,-1.0058,0;1.2204,4.2126,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;3.2346,1.9753,0;3.3117,-3.2205,0;4.2858,-.5035,0;.8603,5.9068,0;3.0028,-2.2695,0;2.6426,-3.9637,0;-.4269,4.7479,0;4.2899,-3.4285,0;-.8653,-1.507,0;.5513,4.9557,0;.868,1.0079,0;3.3666,3.7719,0;1.4341,2.032,0;-.4337,.2487,0;2.3607,4.8908,0;.4266,3.1494,0;.8677,-2.0037,0;3.7237,2.0793,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;.3848,6.0613,0;1.3358,5.7523,0;1.0148,6.3823,0;3.4783,-2.115,0;2.5272,-2.424,0;4.4444,-3.904,0;
Duplicates	DB00605_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00605_s0.sdf