CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03102 (3383)

Formula C₁₀H₉NO₆S

MW 271.24

InChIKey SNNOZMNTPOIDSI-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 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 0.6151

PSA 141.17

MR 61.0728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.81916

PM7_Total_Energy_ev -3484.63119

PM7_Electronic_Energy_ev -20505.02898

PM7_Dipole_Debye 3.55094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 253.28

PM7_COSMO_Volue_cubic_ang 270.9

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 3.8662554128081386

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

SMILES c1(c2c(sc1NC(=O)C(=O)O)COCC2)C(=O)O

Canonical_SMILES O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2

InChI 1/C10H9NO6S/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/C10H9NO6S/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:8,10,9,2,3,1,6,4,5,7,11,13,12,16,14,17,15,18/E:(13,14)(15,16)/F:8,10,9,2,3,1,6,4,5,7,11,13,16,12,17,14,15,18/rA:27nCCCCCCCCCCNOOOOOOSHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s4s6;d5;d6;d7;s9s10;s5;s7;s3s4;s8;s8;s9;s9;s10;s10;s11;s16;s17;/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;0,-1.0058,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;.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 DB03102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.sdf

Formula	C₁₀H₉NO₆S
MW	271.24
InChIKey	SNNOZMNTPOIDSI-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	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	0.6151
PSA	141.17
MR	61.0728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.81916
PM7_Total_Energy_ev	-3484.63119
PM7_Electronic_Energy_ev	-20505.02898
PM7_Dipole_Debye	3.55094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	253.28
PM7_COSMO_Volue_cubic_ang	270.9
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	3.8662554128081386
OPENEYE_Name	2-(oxaloamino)-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carboxylic acid
SMILES	c1(c2c(sc1NC(=O)C(=O)O)COCC2)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2
InChI	1/C10H9NO6S/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/C10H9NO6S/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:8,10,9,2,3,1,6,4,5,7,11,13,12,16,14,17,15,18/E:(13,14)(15,16)/F:8,10,9,2,3,1,6,4,5,7,11,13,16,12,17,14,15,18/rA:27nCCCCCCCCCCNOOOOOOSHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s4s6;d5;d6;d7;s9s10;s5;s7;s3s4;s8;s8;s9;s9;s10;s10;s11;s16;s17;/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;0,-1.0058,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;.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	DB03102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03102.sdf