CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07024 (6368)

Formula C₁₉H₁₇NO₇S

MW 403.41

InChIKey CEXBEGBNDJVZPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 3.5709

PSA 136.66

MR 107.754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.13518

PM7_Total_Energy_ev -4992.19407

PM7_Electronic_Energy_ev -39715.26259

PM7_Dipole_Debye 7.53766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 366.18

PM7_COSMO_Volue_cubic_ang 427.86

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.1236890453523736

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-8-[(2~{S})-1,1-dioxo-1,2-thiazolidin-2-yl]-3-hydroxy-6-methyl-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3cc(cc(c3o2)N4CCCS4(=O)=O)C)O)O)O

Canonical_SMILES Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O

InChI 1/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3

InChI_3D 1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3

AuxInfo 1/0/N:19,16,1,2,17,18,3,5,4,8,6,7,9,11,12,14,15,13,10,20,25,26,21,27,22,23,24,28/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s5;s7d9;s2;s4d11;s6;s7;d13s14;;s16;s16;s8;s9s17;d14;;;s10s13;s11;s12;s15;s18s20d22d23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s19;s25;s26;s27;/rC:2.3972,-2.3559,0;2.1863,-3.3334,0;4.1786,1.8791,0;4.0944,-2.717,0;2.4808,2.2418,0;3.3475,-2.0443,0;3.9735,.9003,0;3.4376,2.5516,0;2.2648,1.2595,0;3.016,.5889,0;2.9332,-4.0061,0;3.891,-3.7013,0;3.5541,-1.0658,0;4.718,.2305,0;4.5118,-.7544,0;;1.0015,0,0;-.3065,.9518,0;3.648,3.5292,0;1.3133,.9518,0;5.6685,.5411,0;-.1699,2.2843,0;1.1693,2.2863,0;2.8026,-.3924,0;2.7222,-4.9836,0;4.634,-4.3706,0;5.256,-1.4223,0;.5008,1.5426,0;2.0257,-2.0212,0;1.7105,-3.4872,0;4.6542,2.0333,0;4.5695,-2.5612,0;2.1106,2.5779,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;4.1368,3.424,0;3.1592,3.6344,0;3.7532,4.018,0;2.2462,-5.1367,0;4.53,-4.8597,0;5.7313,-1.2671,0;

Duplicates DB07024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.sdf

Formula	C₁₉H₁₇NO₇S
MW	403.41
InChIKey	CEXBEGBNDJVZPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	3.5709
PSA	136.66
MR	107.754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.13518
PM7_Total_Energy_ev	-4992.19407
PM7_Electronic_Energy_ev	-39715.26259
PM7_Dipole_Debye	7.53766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	366.18
PM7_COSMO_Volue_cubic_ang	427.86
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.1236890453523736
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-8-[(2~{S})-1,1-dioxo-1,2-thiazolidin-2-yl]-3-hydroxy-6-methyl-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3cc(cc(c3o2)N4CCCS4(=O)=O)C)O)O)O
Canonical_SMILES	Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O
InChI	1/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
InChI_3D	1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
AuxInfo	1/0/N:19,16,1,2,17,18,3,5,4,8,6,7,9,11,12,14,15,13,10,20,25,26,21,27,22,23,24,28/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s5;s7d9;s2;s4d11;s6;s7;d13s14;;s16;s16;s8;s9s17;d14;;;s10s13;s11;s12;s15;s18s20d22d23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s19;s25;s26;s27;/rC:2.3972,-2.3559,0;2.1863,-3.3334,0;4.1786,1.8791,0;4.0944,-2.717,0;2.4808,2.2418,0;3.3475,-2.0443,0;3.9735,.9003,0;3.4376,2.5516,0;2.2648,1.2595,0;3.016,.5889,0;2.9332,-4.0061,0;3.891,-3.7013,0;3.5541,-1.0658,0;4.718,.2305,0;4.5118,-.7544,0;;1.0015,0,0;-.3065,.9518,0;3.648,3.5292,0;1.3133,.9518,0;5.6685,.5411,0;-.1699,2.2843,0;1.1693,2.2863,0;2.8026,-.3924,0;2.7222,-4.9836,0;4.634,-4.3706,0;5.256,-1.4223,0;.5008,1.5426,0;2.0257,-2.0212,0;1.7105,-3.4872,0;4.6542,2.0333,0;4.5695,-2.5612,0;2.1106,2.5779,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;4.1368,3.424,0;3.1592,3.6344,0;3.7532,4.018,0;2.2462,-5.1367,0;4.53,-4.8597,0;5.7313,-1.2671,0;
Duplicates	DB07024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07024.sdf