CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07275 (6687)

Formula C₂₁H₂₁N₃O₄S

MW 411.47

InChIKey MQFPIRFODWNQIO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

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 4.16

logP 3.9686

PSA 109.14

MR 120.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.30843

PM7_Total_Energy_ev -4779.5158

PM7_Electronic_Energy_ev -39970.62693

PM7_Dipole_Debye 9.40846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 397.76

PM7_COSMO_Volue_cubic_ang 456.63

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.585856615326348

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

SMILES c1ccc2c(c1)c(c(c(=O)n2CCC(C)C)C3=NS(=O)(=O)c4ccccc4N3)O

Canonical_SMILES CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C

InChI 1/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,1,3,2,4,5,7,6,8,19,20,21,9,11,10,12,14,13,15,16,23,22,24,28,25,26,27,29/E:(1,2)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;d13;s14;s14;;;;s19;s17s18s19;d15;s11s15;s10s16s20;d16;;;s13;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s28;/rC:;0,1.0089,0;7.8198,-.526,0;7.8168,-1.5317,0;.8707,-.4993,0;.8707,1.5185,0;6.9532,-.0256,0;6.9473,-2.0372,0;1.7371,0,0;1.7414,1.0089,0;6.0838,-.5197,0;6.0794,-1.5266,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.4848,1.0014,0;1.6212,4.5154,0;2.6242,5.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;4.3394,-1.5191,0;5.2187,-.0151,0;2.6125,1.5125,0;4.3535,1.4968,0;5.8517,-2.7963,0;4.5643,-2.7927,0;2.5983,-1.5053,0;5.2102,-2.0292,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2532,-.2766,0;8.2499,-1.7816,0;.8712,-.9993,0;.8707,2.0185,0;6.955,.4744,0;6.946,-2.5372,0;1.6198,4.0154,0;1.6227,5.0154,0;1.1212,4.5169,0;2.1242,5.5139,0;3.1242,5.511,0;2.6256,6.0125,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;5.2215,.4849,0;3.0299,-1.7577,0;

Duplicates DB07275

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.sdf

Formula	C₂₁H₂₁N₃O₄S
MW	411.47
InChIKey	MQFPIRFODWNQIO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
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	4.16
logP	3.9686
PSA	109.14
MR	120.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.30843
PM7_Total_Energy_ev	-4779.5158
PM7_Electronic_Energy_ev	-39970.62693
PM7_Dipole_Debye	9.40846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	397.76
PM7_COSMO_Volue_cubic_ang	456.63
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.585856615326348
OPENEYE_Name	3-(1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentyl-quinolin-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)n2CCC(C)C)C3=NS(=O)(=O)c4ccccc4N3)O
Canonical_SMILES	CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C
InChI	1/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,1,3,2,4,5,7,6,8,19,20,21,9,11,10,12,14,13,15,16,23,22,24,28,25,26,27,29/E:(1,2)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;d13;s14;s14;;;;s19;s17s18s19;d15;s11s15;s10s16s20;d16;;;s13;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s28;/rC:;0,1.0089,0;7.8198,-.526,0;7.8168,-1.5317,0;.8707,-.4993,0;.8707,1.5185,0;6.9532,-.0256,0;6.9473,-2.0372,0;1.7371,0,0;1.7414,1.0089,0;6.0838,-.5197,0;6.0794,-1.5266,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.4848,1.0014,0;1.6212,4.5154,0;2.6242,5.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;4.3394,-1.5191,0;5.2187,-.0151,0;2.6125,1.5125,0;4.3535,1.4968,0;5.8517,-2.7963,0;4.5643,-2.7927,0;2.5983,-1.5053,0;5.2102,-2.0292,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2532,-.2766,0;8.2499,-1.7816,0;.8712,-.9993,0;.8707,2.0185,0;6.955,.4744,0;6.946,-2.5372,0;1.6198,4.0154,0;1.6227,5.0154,0;1.1212,4.5169,0;2.1242,5.5139,0;3.1242,5.511,0;2.6256,6.0125,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;5.2215,.4849,0;3.0299,-1.7577,0;
Duplicates	DB07275
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07275.sdf