CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06246 (5748)

Formula C₂₀H₁₇FO₄S

MW 372.41

InChIKey MVGSNCBCUWPVDA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 5.1124

PSA 79.82

MR 99.0338

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.90341

PM7_Total_Energy_ev -4509.06619

PM7_Electronic_Energy_ev -32604.04945

PM7_Dipole_Debye 4.7669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 364.25

PM7_COSMO_Volue_cubic_ang 421.72

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.592461356858847

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

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

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

InChI 1/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)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/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

AuxInfo 1/1/N:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,25,21,24,22,23,26/E:(3,4)(6,7)(22,23)(24,25)/F:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,25,24,21,22,23,26/E:(3,4)(6,7)(24,25)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s9;s8;d13s14;s10w14;;s15;;s13s17;d17;;;s17;s11;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;/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;-.1919,4.2866,0;3.0028,-2.2695,0;2.6426,-3.9637,0;-.1178,5.6989,0;1.2944,5.6248,0;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;-.5265,4.6582,0;-.5635,3.9521,0;.1426,3.915,0;3.4783,-2.115,0;2.5272,-2.424,0;4.4444,-3.904,0;

Duplicates DB06246

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.sdf

Formula	C₂₀H₁₇FO₄S
MW	372.41
InChIKey	MVGSNCBCUWPVDA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	5.1124
PSA	79.82
MR	99.0338
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.90341
PM7_Total_Energy_ev	-4509.06619
PM7_Electronic_Energy_ev	-32604.04945
PM7_Dipole_Debye	4.7669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	364.25
PM7_COSMO_Volue_cubic_ang	421.72
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.592461356858847
OPENEYE_Name	2-[(3~{Z})-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylene]inden-1-yl]acetic acid
SMILES	c1cc(cc2c1C(=Cc3ccc(cc3)S(=O)(=O)C)C(=C2CC(=O)O)C)F
Canonical_SMILES	OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)(=O)C)/c2c1cc(F)cc2
InChI	1/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)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/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
AuxInfo	1/1/N:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,25,21,24,22,23,26/E:(3,4)(6,7)(22,23)(24,25)/F:18,19,2,3,4,5,6,1,16,7,20,15,10,11,12,8,14,13,9,17,25,24,21,22,23,26/E:(3,4)(6,7)(24,25)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s9;s8;d13s14;s10w14;;s15;;s13s17;d17;;;s17;s11;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;/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;-.1919,4.2866,0;3.0028,-2.2695,0;2.6426,-3.9637,0;-.1178,5.6989,0;1.2944,5.6248,0;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;-.5265,4.6582,0;-.5635,3.9521,0;.1426,3.915,0;3.4783,-2.115,0;2.5272,-2.424,0;4.4444,-3.904,0;
Duplicates	DB06246
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06246.sdf