CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07976 (7490)

Formula C₁₉H₁₄FNO₄S

MW 371.38

InChIKey GIUMGVUBDBDTDX-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.5863

PSA 103.87

MR 97.3785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.5721

PM7_Total_Energy_ev -4531.68646

PM7_Electronic_Energy_ev -31084.02007

PM7_Dipole_Debye 2.93208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 370.18

PM7_COSMO_Volue_cubic_ang 407.4

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.6684288595651577

OPENEYE_Name 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

SMILES c1cc(cc(c1)OC)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O

Canonical_SMILES COc1cccc(c1)c1ccc(c(c1)F)NC(=O)c1ccsc1C(=O)O

InChI 1/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:19,1,2,5,3,4,6,9,7,8,10,11,14,12,15,13,16,17,18,25,20,21,22,23,24,26/E:(23,24)/F:19,1,2,5,3,4,6,9,7,8,10,11,14,12,15,13,16,17,18,25,20,21,23,22,24,26/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s2d7;s3d8s10;s6;s4;d5s7;s8d13;d12;s12;s16;;s13s17;d17;d18;s18;s14s19;s15;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s23;/rC:3.7259,-6.6832,0;3.139,-5.8735,0;3.3537,-3.2354,0;2.7668,-2.4257,0;4.7254,-6.5764,0;;4.541,-4.8512,0;1.9516,-4.2577,0;-.3065,.9518,0;3.5415,-4.958,0;2.9512,-4.1509,0;1.0015,0,0;1.7673,-2.5325,0;5.138,-5.6598,0;1.3546,-3.449,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;6.7216,-6.3616,0;1.1805,-1.7228,0;2.583,-.7064,0;3.007,.5893,0;2.4741,2.2373,0;6.1324,-5.5536,0;.3603,-3.5553,0;.5008,1.5426,0;3.5227,-7.14,0;2.6419,-5.9266,0;3.8508,-3.1823,0;2.97,-1.9689,0;5.0188,-6.9812,0;-.2944,-.4041,0;4.7423,-4.3935,0;1.7504,-4.7154,0;-.7821,1.1061,0;6.3176,-6.6562,0;7.1256,-6.067,0;7.0162,-6.7656,0;.6831,-1.7744,0;2.9498,2.3912,0;

Duplicates DB07976

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.sdf

Formula	C₁₉H₁₄FNO₄S
MW	371.38
InChIKey	GIUMGVUBDBDTDX-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.5863
PSA	103.87
MR	97.3785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.5721
PM7_Total_Energy_ev	-4531.68646
PM7_Electronic_Energy_ev	-31084.02007
PM7_Dipole_Debye	2.93208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	370.18
PM7_COSMO_Volue_cubic_ang	407.4
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.6684288595651577
OPENEYE_Name	3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILES	c1cc(cc(c1)OC)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O
Canonical_SMILES	COc1cccc(c1)c1ccc(c(c1)F)NC(=O)c1ccsc1C(=O)O
InChI	1/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:19,1,2,5,3,4,6,9,7,8,10,11,14,12,15,13,16,17,18,25,20,21,22,23,24,26/E:(23,24)/F:19,1,2,5,3,4,6,9,7,8,10,11,14,12,15,13,16,17,18,25,20,21,23,22,24,26/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s2d7;s3d8s10;s6;s4;d5s7;s8d13;d12;s12;s16;;s13s17;d17;d18;s18;s14s19;s15;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s23;/rC:3.7259,-6.6832,0;3.139,-5.8735,0;3.3537,-3.2354,0;2.7668,-2.4257,0;4.7254,-6.5764,0;;4.541,-4.8512,0;1.9516,-4.2577,0;-.3065,.9518,0;3.5415,-4.958,0;2.9512,-4.1509,0;1.0015,0,0;1.7673,-2.5325,0;5.138,-5.6598,0;1.3546,-3.449,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;6.7216,-6.3616,0;1.1805,-1.7228,0;2.583,-.7064,0;3.007,.5893,0;2.4741,2.2373,0;6.1324,-5.5536,0;.3603,-3.5553,0;.5008,1.5426,0;3.5227,-7.14,0;2.6419,-5.9266,0;3.8508,-3.1823,0;2.97,-1.9689,0;5.0188,-6.9812,0;-.2944,-.4041,0;4.7423,-4.3935,0;1.7504,-4.7154,0;-.7821,1.1061,0;6.3176,-6.6562,0;7.1256,-6.067,0;7.0162,-6.7656,0;.6831,-1.7744,0;2.9498,2.3912,0;
Duplicates	DB07976
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07976.sdf