CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02292 (2557)

Formula C₁₄H₁₅NO₅S

MW 309.34

InChIKey DSLPMJSGSBLWRE-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 3.4253

PSA 107.98

MR 78.0794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.44685

PM7_Total_Energy_ev -3761.1288

PM7_Electronic_Energy_ev -25566.26089

PM7_Dipole_Debye 6.07591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 296.23

PM7_COSMO_Volue_cubic_ang 329.22

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.2208256924546323

OPENEYE_Name (6-oxo-8,9,10,11-tetrahydro-7~{H}-cyclohepta[c]chromen-3-yl) sulfamate

SMILES c1cc(cc2c1c3c(c(=O)o2)CCCCC3)OS(=O)(=O)N

Canonical_SMILES O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N

InChI 1/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)/f/h15H2

InChI_3D 1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

AuxInfo 1/1/N:14,12,13,10,11,2,1,3,6,7,4,8,5,9,15,16,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;s8;s10;s11;s12s13;;d9;;;s5s9;s6;s15d17d18s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.5,.866,0;2.5,.866,0;3,0,0;.8765,1.6479,0;3.1235,1.6479,0;1.099,2.6228,0;2.901,2.6228,0;2,3.0567,0;-2.875,-3.2476,0;4,0,0;-1.875,-4.2476,0;-1.875,-2.2476,0;2.5,-.866,0;-.875,-3.2476,0;-1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.5648,1.2569,0;.426,1.8648,0;3.574,1.8648,0;3.4352,1.2569,0;.599,2.6228,0;.9878,3.1102,0;3.0122,3.1102,0;3.401,2.6228,0;1.6883,3.4476,0;2.3117,3.4476,0;-3.125,-2.8146,0;-3.125,-3.6806,0;

Duplicates DB02292

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.sdf

Formula	C₁₄H₁₅NO₅S
MW	309.34
InChIKey	DSLPMJSGSBLWRE-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	3.4253
PSA	107.98
MR	78.0794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.44685
PM7_Total_Energy_ev	-3761.1288
PM7_Electronic_Energy_ev	-25566.26089
PM7_Dipole_Debye	6.07591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	296.23
PM7_COSMO_Volue_cubic_ang	329.22
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.2208256924546323
OPENEYE_Name	(6-oxo-8,9,10,11-tetrahydro-7~{H}-cyclohepta[c]chromen-3-yl) sulfamate
SMILES	c1cc(cc2c1c3c(c(=O)o2)CCCCC3)OS(=O)(=O)N
Canonical_SMILES	O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N
InChI	1/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)/f/h15H2
InChI_3D	1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
AuxInfo	1/1/N:14,12,13,10,11,2,1,3,6,7,4,8,5,9,15,16,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;s8;s10;s11;s12s13;;d9;;;s5s9;s6;s15d17d18s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.5,.866,0;2.5,.866,0;3,0,0;.8765,1.6479,0;3.1235,1.6479,0;1.099,2.6228,0;2.901,2.6228,0;2,3.0567,0;-2.875,-3.2476,0;4,0,0;-1.875,-4.2476,0;-1.875,-2.2476,0;2.5,-.866,0;-.875,-3.2476,0;-1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.5648,1.2569,0;.426,1.8648,0;3.574,1.8648,0;3.4352,1.2569,0;.599,2.6228,0;.9878,3.1102,0;3.0122,3.1102,0;3.401,2.6228,0;1.6883,3.4476,0;2.3117,3.4476,0;-3.125,-2.8146,0;-3.125,-3.6806,0;
Duplicates	DB02292
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02292.sdf