CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07999 (7513)

Formula C₁₆H₁₁NO₉S

MW 393.32

InChIKey IXLBOIRSEDMRPI-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 1.329

PSA 163.73

MR 91.5636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.79238

PM7_Total_Energy_ev -5134.03931

PM7_Electronic_Energy_ev -37285.44961

PM7_Dipole_Debye 3.86834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -2.046

PM7_COSMO_Area_square_ang 346.03

PM7_COSMO_Volue_cubic_ang 393.55

PM7_Electron_Affinity_ev 2.046

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -5.8545

PM7_Electronigativity_ev 5.8545

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 4.499825423395038

OPENEYE_Name 2-[4-(carboxymethoxycarbonyl)-1,3,3-trioxo-benzo[e][1,2]benzothiazol-2-yl]acetic acid

SMILES c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O

Canonical_SMILES OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O

InChI 1/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,15,16,6,7,9,13,14,8,10,11,12,17,20,24,21,25,18,19,22,23,26,27/E:(18,19)(20,21)(24,25)/F:1,2,3,4,5,15,16,6,7,9,13,14,8,10,11,12,17,24,20,25,21,18,19,22,23,26,27/E:(24,25)/CRV:27.6/rA:38nCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;s9;;;s13;s14;s11s15;d11;d12;d13;d14;;;s13;s14;s12s16;s10s17d22d23;s1;s2;s3;s4;s5;s15;s15;s16;s16;s24;s25;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.9906,-.8723,0;4.8225,4.3287,0;7.5889,-1.3714,0;4.3198,3.4643,0;6.7227,-.8717,0;3.817,2.5999,0;2.1472,3.2429,0;4.991,-1.8723,0;5.8225,4.3255,0;7.5892,-2.3714,0;5.0917,2.1746,0;4.8091,.8665,0;4.3253,5.1964,0;8.4547,-.8711,0;5.8565,-.372,0;4.224,1.6775,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;4.752,3.2129,0;3.8876,3.7157,0;6.4728,-1.3048,0;6.9725,-.4386,0;4.5767,5.6286,0;8.8878,-1.121,0;

Duplicates DB07999

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.sdf

Formula	C₁₆H₁₁NO₉S
MW	393.32
InChIKey	IXLBOIRSEDMRPI-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	1.329
PSA	163.73
MR	91.5636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.79238
PM7_Total_Energy_ev	-5134.03931
PM7_Electronic_Energy_ev	-37285.44961
PM7_Dipole_Debye	3.86834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-2.046
PM7_COSMO_Area_square_ang	346.03
PM7_COSMO_Volue_cubic_ang	393.55
PM7_Electron_Affinity_ev	2.046
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-5.8545
PM7_Electronigativity_ev	5.8545
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	4.499825423395038
OPENEYE_Name	2-[4-(carboxymethoxycarbonyl)-1,3,3-trioxo-benzo[e][1,2]benzothiazol-2-yl]acetic acid
SMILES	c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O
Canonical_SMILES	OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O
InChI	1/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,15,16,6,7,9,13,14,8,10,11,12,17,20,24,21,25,18,19,22,23,26,27/E:(18,19)(20,21)(24,25)/F:1,2,3,4,5,15,16,6,7,9,13,14,8,10,11,12,17,24,20,25,21,18,19,22,23,26,27/E:(24,25)/CRV:27.6/rA:38nCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;s9;;;s13;s14;s11s15;d11;d12;d13;d14;;;s13;s14;s12s16;s10s17d22d23;s1;s2;s3;s4;s5;s15;s15;s16;s16;s24;s25;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.9906,-.8723,0;4.8225,4.3287,0;7.5889,-1.3714,0;4.3198,3.4643,0;6.7227,-.8717,0;3.817,2.5999,0;2.1472,3.2429,0;4.991,-1.8723,0;5.8225,4.3255,0;7.5892,-2.3714,0;5.0917,2.1746,0;4.8091,.8665,0;4.3253,5.1964,0;8.4547,-.8711,0;5.8565,-.372,0;4.224,1.6775,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;4.752,3.2129,0;3.8876,3.7157,0;6.4728,-1.3048,0;6.9725,-.4386,0;4.5767,5.6286,0;8.8878,-1.121,0;
Duplicates	DB07999
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07999.sdf