CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07977 (7491)

Formula C₁₉H₁₀F₅NO₄S

MW 443.35

InChIKey CGNHUSCKOHDSMR-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.06

logP 5.6154

PSA 103.87

MR 97.5275

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.59577

PM7_Total_Energy_ev -6340.94104

PM7_Electronic_Energy_ev -42078.60253

PM7_Dipole_Debye 4.95472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 394.63

PM7_COSMO_Volue_cubic_ang 440.58

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.7822259501965925

OPENEYE_Name 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

SMILES c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F

Canonical_SMILES Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F

InChI 1/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10,13,11,14,15,12,16,17,18,19,25,26,27,28,29,20,21,22,23,24,30/E:(7,8)(13,14)(20,21)(22,23,24)(27,28)/F:1,2,3,4,8,5,6,7,9,10,13,11,14,15,12,16,17,18,19,25,26,27,28,29,20,21,23,22,24,30/E:(7,8)(13,14)(20,21)(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFFFFFSHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s7s9;s4;;d3s5;s6d12;d7s12;d11;s11;s16;;s12s17;d17;d18;s18;s13s19;s14;s15;s19;s19;s19;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s23;/rC:3.6891,-6.7004,0;3.1094,-5.8855,0;4.6895,-6.6024,0;;4.5203,-4.8757,0;1.9414,-4.2589,0;3.3493,-3.2448,0;-.3065,.9518,0;3.5199,-4.9737,0;2.9367,-4.1614,0;1.0015,0,0;1.7673,-2.5325,0;5.1102,-5.6895,0;1.3546,-3.4491,0;2.7667,-2.4257,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;7.4339,-6.332,0;1.1805,-1.7228,0;2.583,-.7064,0;3.007,.5893,0;2.4741,2.2373,0;6.8518,-5.5189,0;.3598,-3.5509,0;3.1773,-1.5139,0;6.6208,-6.9141,0;8.247,-5.75,0;8.016,-7.1452,0;.5008,1.5426,0;3.4818,-7.1554,0;2.6117,-5.9343,0;4.9793,-7.0098,0;-.2944,-.4041,0;4.7256,-4.4197,0;1.7361,-4.7148,0;3.847,-3.196,0;-.7821,1.1061,0;.6831,-1.7744,0;2.9498,2.3912,0;

Duplicates DB07977

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.sdf

Formula	C₁₉H₁₀F₅NO₄S
MW	443.35
InChIKey	CGNHUSCKOHDSMR-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.06
logP	5.6154
PSA	103.87
MR	97.5275
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.59577
PM7_Total_Energy_ev	-6340.94104
PM7_Electronic_Energy_ev	-42078.60253
PM7_Dipole_Debye	4.95472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	394.63
PM7_COSMO_Volue_cubic_ang	440.58
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.7822259501965925
OPENEYE_Name	3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILES	c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F
Canonical_SMILES	Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F
InChI	1/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10,13,11,14,15,12,16,17,18,19,25,26,27,28,29,20,21,22,23,24,30/E:(7,8)(13,14)(20,21)(22,23,24)(27,28)/F:1,2,3,4,8,5,6,7,9,10,13,11,14,15,12,16,17,18,19,25,26,27,28,29,20,21,23,22,24,30/E:(7,8)(13,14)(20,21)(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFFFFFSHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s7s9;s4;;d3s5;s6d12;d7s12;d11;s11;s16;;s12s17;d17;d18;s18;s13s19;s14;s15;s19;s19;s19;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s23;/rC:3.6891,-6.7004,0;3.1094,-5.8855,0;4.6895,-6.6024,0;;4.5203,-4.8757,0;1.9414,-4.2589,0;3.3493,-3.2448,0;-.3065,.9518,0;3.5199,-4.9737,0;2.9367,-4.1614,0;1.0015,0,0;1.7673,-2.5325,0;5.1102,-5.6895,0;1.3546,-3.4491,0;2.7667,-2.4257,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;7.4339,-6.332,0;1.1805,-1.7228,0;2.583,-.7064,0;3.007,.5893,0;2.4741,2.2373,0;6.8518,-5.5189,0;.3598,-3.5509,0;3.1773,-1.5139,0;6.6208,-6.9141,0;8.247,-5.75,0;8.016,-7.1452,0;.5008,1.5426,0;3.4818,-7.1554,0;2.6117,-5.9343,0;4.9793,-7.0098,0;-.2944,-.4041,0;4.7256,-4.4197,0;1.7361,-4.7148,0;3.847,-3.196,0;-.7821,1.1061,0;.6831,-1.7744,0;2.9498,2.3912,0;
Duplicates	DB07977
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07977.sdf