CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08278 (7856)

Formula C₂₁H₁₈FN₃O₄S

MW 427.45

InChIKey QEMCDXCXSVPAAB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.8617

PSA 109.14

MR 118.477

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.98052

PM7_Total_Energy_ev -5203.4139

PM7_Electronic_Energy_ev -42728.71483

PM7_Dipole_Debye 9.58852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 388.29

PM7_COSMO_Volue_cubic_ang 457.61

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -5.516

PM7_Electronigativity_ev 5.516

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 3.9432680145152927

OPENEYE_Name 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-quinolin-2-one

SMILES c1ccc2c(c1)NC(=NS2(=O)=O)c3c(c4cc(ccc4n(c3=O)CCC5CC5)F)O

Canonical_SMILES Fc1ccc2c(c1)c(O)c(c(=O)n2CCC1CC1)C1=NS(=O)(=O)c2c(N1)cccc2

InChI 1/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,6,17,18,5,4,20,21,7,19,11,8,10,9,12,14,13,15,16,29,23,22,24,28,25,26,27,30/E:(5,6)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d8;d3;s5d7;d6s10;s8;d13;s14;s14;;s17;s17s18;s19;s20;d15;s10s15;s9s16s21;d16;;;s13;s11;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s28;/rC:;0,1.0057,0;.868,-.4978,0;6.9551,-2.024,0;7.8243,-1.5119,0;.868,1.5138,0;6.9491,-.0063,0;6.0842,-.5081,0;6.0829,-1.517,0;1.736,-.0012,0;7.8213,-.503,0;1.7374,1.0057,0;5.2159,-.0053,0;4.3408,-.5059,0;3.4761,-.0036,0;4.3394,-1.5146,0;4.2268,-5.9479,0;4.8693,-6.7141,0;5.2133,-5.7732,0;5.2133,-4.0232,0;5.2133,-3.0232,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2132,-2.0232,0;3.4722,-2.0125,0;1.9614,2.2761,0;3.2488,2.2763,0;5.2186,.9947,0;8.6851,.0008,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.9565,-2.524,0;8.2587,-1.7593,0;.8678,2.0138,0;6.9471,.4937,0;3.7938,-6.1979,0;4.0556,-5.4781,0;5.3021,-6.9646,0;4.5477,-7.0969,0;5.7057,-5.8603,0;4.7133,-4.0232,0;5.7133,-4.0231,0;4.7133,-3.0232,0;5.7133,-3.0231,0;2.6012,-1.0032,0;4.7862,1.2458,0;

Duplicates DB08278

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.sdf

Formula	C₂₁H₁₈FN₃O₄S
MW	427.45
InChIKey	QEMCDXCXSVPAAB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.8617
PSA	109.14
MR	118.477
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.98052
PM7_Total_Energy_ev	-5203.4139
PM7_Electronic_Energy_ev	-42728.71483
PM7_Dipole_Debye	9.58852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	388.29
PM7_COSMO_Volue_cubic_ang	457.61
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-5.516
PM7_Electronigativity_ev	5.516
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	3.9432680145152927
OPENEYE_Name	1-(2-cyclopropylethyl)-3-(1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-quinolin-2-one
SMILES	c1ccc2c(c1)NC(=NS2(=O)=O)c3c(c4cc(ccc4n(c3=O)CCC5CC5)F)O
Canonical_SMILES	Fc1ccc2c(c1)c(O)c(c(=O)n2CCC1CC1)C1=NS(=O)(=O)c2c(N1)cccc2
InChI	1/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,6,17,18,5,4,20,21,7,19,11,8,10,9,12,14,13,15,16,29,23,22,24,28,25,26,27,30/E:(5,6)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d8;d3;s5d7;d6s10;s8;d13;s14;s14;;s17;s17s18;s19;s20;d15;s10s15;s9s16s21;d16;;;s13;s11;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s28;/rC:;0,1.0057,0;.868,-.4978,0;6.9551,-2.024,0;7.8243,-1.5119,0;.868,1.5138,0;6.9491,-.0063,0;6.0842,-.5081,0;6.0829,-1.517,0;1.736,-.0012,0;7.8213,-.503,0;1.7374,1.0057,0;5.2159,-.0053,0;4.3408,-.5059,0;3.4761,-.0036,0;4.3394,-1.5146,0;4.2268,-5.9479,0;4.8693,-6.7141,0;5.2133,-5.7732,0;5.2133,-4.0232,0;5.2133,-3.0232,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2132,-2.0232,0;3.4722,-2.0125,0;1.9614,2.2761,0;3.2488,2.2763,0;5.2186,.9947,0;8.6851,.0008,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.9565,-2.524,0;8.2587,-1.7593,0;.8678,2.0138,0;6.9471,.4937,0;3.7938,-6.1979,0;4.0556,-5.4781,0;5.3021,-6.9646,0;4.5477,-7.0969,0;5.7057,-5.8603,0;4.7133,-4.0232,0;5.7133,-4.0231,0;4.7133,-3.0232,0;5.7133,-3.0231,0;2.6012,-1.0032,0;4.7862,1.2458,0;
Duplicates	DB08278
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08278.sdf