CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08706_p0_t0 (8329)

Formula C₁₈H₁₅FN₂O₄S

MW 374.39

InChIKey RNEACARJKXYVND-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 3.1934

PSA 117.2

MR 99.5065

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.73018

PM7_Total_Energy_ev -4607.86629

PM7_Electronic_Energy_ev -32327.85058

PM7_Dipole_Debye 7.39739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 417.23

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.4601621740305366

OPENEYE_Name (2~{S})-2-[[(5~{Z})-5-[(5-ethyl-2-furyl)methylene]-4-oxo-thiazol-2-yl]amino]-2-(4-fluorophenyl)acetic acid

SMILES c1cc(ccc1C(C(=O)O)NC2=NC(=O)C(=Cc3ccc(o3)CC)S2)F

Canonical_SMILES CCc1ccc(o1)/C=C/1SC(=NC1=O)N[C@@H](c1ccc(cc1)F)C(=O)O

InChI 1/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/f/h20,23H

InChI_3D 1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,14,7,8,10,9,11,18,12,15,13,25,20,19,21,22,24,23,26/E:(3,4)(5,6)(23,24)/F:16,17,1,2,3,4,6,5,14,7,8,10,9,11,18,12,15,13,25,20,19,21,24,22,23,26/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;;s9w11;;;s10s16;s7s15;s12d13;s13s18;d12;d15;s9s10;s15;s8;s11s13;s1;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s18;s20;s24;/rC:2.0957,4.6168,0;3.7923,4.2538,0;2.306,5.5997,0;4.0026,5.2368,0;-.7949,2.9799,0;-1.2956,3.8473,0;2.8399,3.9488,0;3.2605,5.9147,0;-1.466,2.2386,0;-2.2758,3.6414,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.4516,2.0283,0;-3.7602,4.9818,0;-3.018,4.3116,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;4.1218,2.7706,0;-2.3813,2.6424,0;3.7594,1.0768,0;3.4697,6.8926,0;.5007,1.5426,0;1.6202,4.4622,0;4.1629,3.9182,0;1.9339,5.9337,0;4.4788,5.3892,0;-.2977,2.927,0;-1.0917,4.3038,0;-1.6291,.9258,0;-3.4251,5.3529,0;-4.0953,4.6107,0;-4.1313,5.3169,0;-2.6829,4.6827,0;-3.3531,3.9405,0;1.9848,2.3421,0;2.6357,.9246,0;4.2483,.9722,0;

Duplicates DB08706_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.sdf

Formula	C₁₈H₁₅FN₂O₄S
MW	374.39
InChIKey	RNEACARJKXYVND-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	3.1934
PSA	117.2
MR	99.5065
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.73018
PM7_Total_Energy_ev	-4607.86629
PM7_Electronic_Energy_ev	-32327.85058
PM7_Dipole_Debye	7.39739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	417.23
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.4601621740305366
OPENEYE_Name	(2~{S})-2-[[(5~{Z})-5-[(5-ethyl-2-furyl)methylene]-4-oxo-thiazol-2-yl]amino]-2-(4-fluorophenyl)acetic acid
SMILES	c1cc(ccc1C(C(=O)O)NC2=NC(=O)C(=Cc3ccc(o3)CC)S2)F
Canonical_SMILES	CCc1ccc(o1)/C=C/1SC(=NC1=O)N[C@@H](c1ccc(cc1)F)C(=O)O
InChI	1/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/f/h20,23H
InChI_3D	1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,14,7,8,10,9,11,18,12,15,13,25,20,19,21,22,24,23,26/E:(3,4)(5,6)(23,24)/F:16,17,1,2,3,4,6,5,14,7,8,10,9,11,18,12,15,13,25,20,19,21,24,22,23,26/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;;s9w11;;;s10s16;s7s15;s12d13;s13s18;d12;d15;s9s10;s15;s8;s11s13;s1;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s18;s20;s24;/rC:2.0957,4.6168,0;3.7923,4.2538,0;2.306,5.5997,0;4.0026,5.2368,0;-.7949,2.9799,0;-1.2956,3.8473,0;2.8399,3.9488,0;3.2605,5.9147,0;-1.466,2.2386,0;-2.2758,3.6414,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.4516,2.0283,0;-3.7602,4.9818,0;-3.018,4.3116,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;4.1218,2.7706,0;-2.3813,2.6424,0;3.7594,1.0768,0;3.4697,6.8926,0;.5007,1.5426,0;1.6202,4.4622,0;4.1629,3.9182,0;1.9339,5.9337,0;4.4788,5.3892,0;-.2977,2.927,0;-1.0917,4.3038,0;-1.6291,.9258,0;-3.4251,5.3529,0;-4.0953,4.6107,0;-4.1313,5.3169,0;-2.6829,4.6827,0;-3.3531,3.9405,0;1.9848,2.3421,0;2.6357,.9246,0;4.2483,.9722,0;
Duplicates	DB08706_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08706_p0_t0.sdf