CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07414_t1 (6859)

Formula C₂₁H₂₀N₂O₄S

MW 396.46

InChIKey UQQXSVGKZIOPBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.1271

PSA 100.27

MR 111.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.72854

PM7_Total_Energy_ev -4577.52374

PM7_Electronic_Energy_ev -38110.14655

PM7_Dipole_Debye 12.56464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 381.93

PM7_COSMO_Volue_cubic_ang 451.05

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.9942971217856678

OPENEYE_Name 1-benzyl-3-(1,1-dioxo-1,2-benzothiazol-3-yl)-5-isopropyl-pyrrole-2,4-diol

SMILES c1ccc(cc1)Cn2c(c(c(c2C(C)C)O)C3=NS(=O)(=O)c4c3cccc4)O

Canonical_SMILES CC(c1c(O)c(c(n1Cc1ccccc1)O)C1=NS(=O)(=O)c2c1cccc2)C

InChI 1/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,24-25H,12H2,1-2H3

InChI_3D 1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,24-25H,12H2,1-2H3

AuxInfo 1/0/N:18,19,1,3,4,2,5,7,8,6,9,20,21,11,10,12,14,13,17,15,16,22,23,27,24,25,26,28/E:(1,2)(4,5)(8,9)(26,27)/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s14;d14;d15;;;s11;s17s18s19;d13;s16s17s20;s16;;;s15;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s27;/rC:1.7499,-6.696,0;;2.7292,-6.4938,0;1.0807,-5.9529,0;0,1.0058,0;.868,-.4979,0;3.0426,-5.5387,0;1.3941,-4.9978,0;.868,1.5137,0;1.736,-.0013,0;2.3766,-4.7858,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.9548,-1.5744,0;2.416,-2.0734,0;3.9559,-2.576,0;5.3527,-2.3547,0;5.574,-3.7515,0;2.6884,-3.8357,0;4.7649,-3.1638,0;3.2858,.5022,0;3.0002,-2.8855,0;1.416,-2.0716,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7639,-.9868,0;2.6938,1.3168,0;1.594,-7.1711,0;-.4327,-.2506,0;3.0622,-6.8668,0;.5915,-6.0561,0;-.4337,1.2545,0;.8677,-.9979,0;3.5323,-5.4376,0;1.0595,-4.6262,0;.868,2.0137,0;5.7572,-2.6486,0;4.9482,-2.0609,0;5.6466,-1.9502,0;5.2801,-4.156,0;5.8678,-3.347,0;5.9785,-4.0454,0;3.1635,-3.9916,0;2.2133,-3.6798,0;4.471,-3.5683,0;1.1653,-2.5042,0;4.7118,-.4895,0;

Duplicates DB07414_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.sdf

Formula	C₂₁H₂₀N₂O₄S
MW	396.46
InChIKey	UQQXSVGKZIOPBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.1271
PSA	100.27
MR	111.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.72854
PM7_Total_Energy_ev	-4577.52374
PM7_Electronic_Energy_ev	-38110.14655
PM7_Dipole_Debye	12.56464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	381.93
PM7_COSMO_Volue_cubic_ang	451.05
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.9942971217856678
OPENEYE_Name	1-benzyl-3-(1,1-dioxo-1,2-benzothiazol-3-yl)-5-isopropyl-pyrrole-2,4-diol
SMILES	c1ccc(cc1)Cn2c(c(c(c2C(C)C)O)C3=NS(=O)(=O)c4c3cccc4)O
Canonical_SMILES	CC(c1c(O)c(c(n1Cc1ccccc1)O)C1=NS(=O)(=O)c2c1cccc2)C
InChI	1/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,24-25H,12H2,1-2H3
InChI_3D	1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,24-25H,12H2,1-2H3
AuxInfo	1/0/N:18,19,1,3,4,2,5,7,8,6,9,20,21,11,10,12,14,13,17,15,16,22,23,27,24,25,26,28/E:(1,2)(4,5)(8,9)(26,27)/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s14;d14;d15;;;s11;s17s18s19;d13;s16s17s20;s16;;;s15;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s27;/rC:1.7499,-6.696,0;;2.7292,-6.4938,0;1.0807,-5.9529,0;0,1.0058,0;.868,-.4979,0;3.0426,-5.5387,0;1.3941,-4.9978,0;.868,1.5137,0;1.736,-.0013,0;2.3766,-4.7858,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.9548,-1.5744,0;2.416,-2.0734,0;3.9559,-2.576,0;5.3527,-2.3547,0;5.574,-3.7515,0;2.6884,-3.8357,0;4.7649,-3.1638,0;3.2858,.5022,0;3.0002,-2.8855,0;1.416,-2.0716,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7639,-.9868,0;2.6938,1.3168,0;1.594,-7.1711,0;-.4327,-.2506,0;3.0622,-6.8668,0;.5915,-6.0561,0;-.4337,1.2545,0;.8677,-.9979,0;3.5323,-5.4376,0;1.0595,-4.6262,0;.868,2.0137,0;5.7572,-2.6486,0;4.9482,-2.0609,0;5.6466,-1.9502,0;5.2801,-4.156,0;5.8678,-3.347,0;5.9785,-4.0454,0;3.1635,-3.9916,0;2.2133,-3.6798,0;4.471,-3.5683,0;1.1653,-2.5042,0;4.7118,-.4895,0;
Duplicates	DB07414_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07414_t1.sdf