CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02072 (2329)

Formula C₁₀H₉NO₅S₂

MW 287.3

InChIKey ZPDVRWNOCOREGF-NLRSHAIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.3317

PSA 157.24

MR 67.5788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.10957

PM7_Total_Energy_ev -3366.43044

PM7_Electronic_Energy_ev -20149.87281

PM7_Dipole_Debye 1.76582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 262.19

PM7_COSMO_Volue_cubic_ang 287.05

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.7992490889978976

OPENEYE_Name 2-(oxaloamino)-5,7-dihydro-4~{H}-thieno[2,3-c]thiopyran-3-carboxylic acid

SMILES c1(c2c(sc1NC(=O)C(=O)O)CSCC2)C(=O)O

Canonical_SMILES O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2

InChI 1/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

AuxInfo 1/1/N:8,10,9,2,3,1,6,4,5,7,11,13,12,15,14,16,18,17/E:(13,14)(15,16)/F:8,10,9,2,3,1,6,4,5,7,11,13,15,12,16,14,18,17/rA:27nCCCCCCCCCCNOOOOOSSHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s4s6;d5;d6;d7;s5;s7;s3s4;s9s10;s8;s8;s9;s9;s10;s10;s11;s15;s16;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;4.7859,-1.3695,0;5.7859,-1.3695,0;.868,.5079,0;.868,-1.5037,0;;4.2858,-.5035,0;3.981,1.4699,0;4.2859,-2.2356,0;6.2858,-.5034,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;0,-1.0058,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;4.5358,-.0705,0;2.4883,2.4807,0;6.7859,-2.2354,0;

Duplicates DB02072

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.sdf

Formula	C₁₀H₉NO₅S₂
MW	287.3
InChIKey	ZPDVRWNOCOREGF-NLRSHAIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.3317
PSA	157.24
MR	67.5788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.10957
PM7_Total_Energy_ev	-3366.43044
PM7_Electronic_Energy_ev	-20149.87281
PM7_Dipole_Debye	1.76582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	262.19
PM7_COSMO_Volue_cubic_ang	287.05
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.7992490889978976
OPENEYE_Name	2-(oxaloamino)-5,7-dihydro-4~{H}-thieno[2,3-c]thiopyran-3-carboxylic acid
SMILES	c1(c2c(sc1NC(=O)C(=O)O)CSCC2)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2
InChI	1/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
AuxInfo	1/1/N:8,10,9,2,3,1,6,4,5,7,11,13,12,15,14,16,18,17/E:(13,14)(15,16)/F:8,10,9,2,3,1,6,4,5,7,11,13,15,12,16,14,18,17/rA:27nCCCCCCCCCCNOOOOOSSHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s4s6;d5;d6;d7;s5;s7;s3s4;s9s10;s8;s8;s9;s9;s10;s10;s11;s15;s16;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;4.7859,-1.3695,0;5.7859,-1.3695,0;.868,.5079,0;.868,-1.5037,0;;4.2858,-.5035,0;3.981,1.4699,0;4.2859,-2.2356,0;6.2858,-.5034,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;0,-1.0058,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;4.5358,-.0705,0;2.4883,2.4807,0;6.7859,-2.2354,0;
Duplicates	DB02072
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02072.sdf