CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07424_m4 (6870)

Formula C₁₆H₁₆O₆PS

MW 367.33

InChIKey XIIYQLCRTNBXRS-GQEHMGCRNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 4.1487

PSA 130.09

MR 92.7879

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.32288

PM7_Total_Energy_ev -4302.12708

PM7_Electronic_Energy_ev -28542.62943

PM7_Dipole_Debye 48.82222

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.259

PM7_LUMO_Energy_ev 4.742

PM7_COSMO_Area_square_ang 358.42

PM7_COSMO_Volue_cubic_ang 404.44

PM7_Electron_Affinity_ev -4.742

PM7_Ionization_Energy_ev -3.259

PM7_Energy_Gap_ev 1.483

PM7_Global_Hardness_ev 0.7415

PM7_Global_Softness_ev 1.3486176668914363

PM7_Chemical_Potential_ev 4.0005

PM7_Electronigativity_ev -4.0005

PM7_Back_Donation_Energy_ev -0.185375

PM7_Electrophilicity_ev 10.791638739042481

OPENEYE_Name (1~{R})-4-(4-phenylphenyl)-1-phosphonato-butane-1-sulfonate

SMILES c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-]

Canonical_SMILES OP(=O)([C@H](S(=O)(=O)O)CCCc1ccc(cc1)c1ccccc1)O

InChI 1/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/p-3/fC16H16O6PS/q-3

InChI_3D 1S/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,14,13,4,5,15,8,9,6,7,12,10,11,16,17,18,20,19,21,22,23,24/E:(2,3)(6,7)(9,10)(11,12)(17,18,19)(20,21,22)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCO-O-O-OOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s14;s15;;;;;;;s16s17s18d20;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;0,7.0208,0;0,8.0208,0;0,9.0208,0;-1,8.0208,0;-1,10.0208,0;0,11.0208,0;-2,9.0208,0;-1,10.0208,0;1,10.0208,0;-1,9.0208,0;0,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;-.5,7.0208,0;.5,7.0208,0;-.5,8.0208,0;.5,8.0208,0;.5,9.0208,0;

Duplicates DB07424_m4

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.sdf

Formula	C₁₆H₁₆O₆PS
MW	367.33
InChIKey	XIIYQLCRTNBXRS-GQEHMGCRNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	4.1487
PSA	130.09
MR	92.7879
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.32288
PM7_Total_Energy_ev	-4302.12708
PM7_Electronic_Energy_ev	-28542.62943
PM7_Dipole_Debye	48.82222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.259
PM7_LUMO_Energy_ev	4.742
PM7_COSMO_Area_square_ang	358.42
PM7_COSMO_Volue_cubic_ang	404.44
PM7_Electron_Affinity_ev	-4.742
PM7_Ionization_Energy_ev	-3.259
PM7_Energy_Gap_ev	1.483
PM7_Global_Hardness_ev	0.7415
PM7_Global_Softness_ev	1.3486176668914363
PM7_Chemical_Potential_ev	4.0005
PM7_Electronigativity_ev	-4.0005
PM7_Back_Donation_Energy_ev	-0.185375
PM7_Electrophilicity_ev	10.791638739042481
OPENEYE_Name	(1~{R})-4-(4-phenylphenyl)-1-phosphonato-butane-1-sulfonate
SMILES	c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-]
Canonical_SMILES	OP(=O)([C@H](S(=O)(=O)O)CCCc1ccc(cc1)c1ccccc1)O
InChI	1/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/p-3/fC16H16O6PS/q-3
InChI_3D	1S/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,14,13,4,5,15,8,9,6,7,12,10,11,16,17,18,20,19,21,22,23,24/E:(2,3)(6,7)(9,10)(11,12)(17,18,19)(20,21,22)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCO-O-O-OOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s14;s15;;;;;;;s16s17s18d20;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;0,7.0208,0;0,8.0208,0;0,9.0208,0;-1,8.0208,0;-1,10.0208,0;0,11.0208,0;-2,9.0208,0;-1,10.0208,0;1,10.0208,0;-1,9.0208,0;0,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;-.5,7.0208,0;.5,7.0208,0;-.5,8.0208,0;.5,8.0208,0;.5,9.0208,0;
Duplicates	DB07424_m4
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07424_m4.sdf