CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09268 (8916)

Formula C₁₈H₁₅NO₈S₂

MW 437.44

InChIKey UJIDKYTZIQTXPM-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 4.7866

PSA 156.85

MR 102.619

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.82553

PM7_Total_Energy_ev -5314.19754

PM7_Electronic_Energy_ev -39477.20311

PM7_Dipole_Debye 5.41881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 401.46

PM7_COSMO_Volue_cubic_ang 454.46

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.8245944494180844

OPENEYE_Name [4-[2-pyridyl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate

SMILES c1ccnc(c1)C(c2ccc(cc2)OS(=O)(=O)O)c3ccc(cc3)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/f/h20,23H

InChI_3D 1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

AuxInfo 1/1/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,24,22,23,25,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21,22,23,24,25)(26,27)(28,29)/gE:(1,2)/F:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,24,20,21,25,22,23,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,23)(21,22,24,25)(26,27)(28,29)/CRV:28.6,29.6/rA:44nCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;;;;;;;s15;s16;d20d21s24s26;d22d23s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s24;s25;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-2.0091,5.7834,0;-2.0032,7.7833,0;5.5182,5.7442,0;7.5182,5.7383,0;-3.0061,6.7863,0;6.5212,6.7412,0;-1.0061,6.7804,0;6.5153,4.7413,0;-2.0061,6.7833,0;6.5182,5.7412,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;-3.2574,6.354,0;6.0889,6.9925,0;

Duplicates DB09268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.sdf

Formula	C₁₈H₁₅NO₈S₂
MW	437.44
InChIKey	UJIDKYTZIQTXPM-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	4.7866
PSA	156.85
MR	102.619
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.82553
PM7_Total_Energy_ev	-5314.19754
PM7_Electronic_Energy_ev	-39477.20311
PM7_Dipole_Debye	5.41881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	401.46
PM7_COSMO_Volue_cubic_ang	454.46
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.8245944494180844
OPENEYE_Name	[4-[2-pyridyl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
SMILES	c1ccnc(c1)C(c2ccc(cc2)OS(=O)(=O)O)c3ccc(cc3)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/f/h20,23H
InChI_3D	1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
AuxInfo	1/1/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,24,22,23,25,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21,22,23,24,25)(26,27)(28,29)/gE:(1,2)/F:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,24,20,21,25,22,23,26,27,28,29/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,23)(21,22,24,25)(26,27)(28,29)/CRV:28.6,29.6/rA:44nCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;;;;;;;s15;s16;d20d21s24s26;d22d23s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s24;s25;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-2.0091,5.7834,0;-2.0032,7.7833,0;5.5182,5.7442,0;7.5182,5.7383,0;-3.0061,6.7863,0;6.5212,6.7412,0;-1.0061,6.7804,0;6.5153,4.7413,0;-2.0061,6.7833,0;6.5182,5.7412,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;-3.2574,6.354,0;6.0889,6.9925,0;
Duplicates	DB09268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09268.sdf