CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15950_m2 (12676)

Formula C₁₀H₁₅O₄S

MW 231.29

InChIKey MIOPJNTWMNEORI-JCOVCIOVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 2.3504

PSA 79.82

MR 56.1718

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.43775

PM7_Total_Energy_ev -2790.80125

PM7_Electronic_Energy_ev -17895.03585

PM7_Dipole_Debye 14.12693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.618

PM7_LUMO_Energy_ev 4.063

PM7_COSMO_Area_square_ang 221.87

PM7_COSMO_Volue_cubic_ang 262.01

PM7_Electron_Affinity_ev -4.063

PM7_Ionization_Energy_ev 5.618

PM7_Energy_Gap_ev 9.681

PM7_Global_Hardness_ev 4.8405

PM7_Global_Softness_ev 0.20659022828220225

PM7_Chemical_Potential_ev -0.7775

PM7_Electronigativity_ev 0.7775

PM7_Back_Donation_Energy_ev -1.210125

PM7_Electrophilicity_ev 0.06244254209275901

OPENEYE_Name [(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonate

SMILES C1(=O)CC2CCC1(C2(C)C)CS(=O)(=O)[O-]

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)O)(C)C

InChI 1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/fC10H15O4S/q-1

InChI_3D 1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1

AuxInfo 1/1/N:8,9,3,4,2,10,5,1,7,6,12,11,13,14,15/E:(1,2)(12,13,14)/F:m/E:m/CRV:15.6/rA:30cCCCCCCCCCCO-OOOSHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5s6;s7;s7;s6;;d1;;;s10s11d13d14;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;/rC:0,1.018,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-.8786,2.5322,0;-.8786,4.5322,0;.8675,1.5154,0;-1.8786,3.5322,0;.1214,3.5322,0;-.8786,3.5322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-1.3786,2.5322,0;-.3786,2.5322,0;

Duplicates DB15950_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.sdf

Formula	C₁₀H₁₅O₄S
MW	231.29
InChIKey	MIOPJNTWMNEORI-JCOVCIOVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	2.3504
PSA	79.82
MR	56.1718
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.43775
PM7_Total_Energy_ev	-2790.80125
PM7_Electronic_Energy_ev	-17895.03585
PM7_Dipole_Debye	14.12693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.618
PM7_LUMO_Energy_ev	4.063
PM7_COSMO_Area_square_ang	221.87
PM7_COSMO_Volue_cubic_ang	262.01
PM7_Electron_Affinity_ev	-4.063
PM7_Ionization_Energy_ev	5.618
PM7_Energy_Gap_ev	9.681
PM7_Global_Hardness_ev	4.8405
PM7_Global_Softness_ev	0.20659022828220225
PM7_Chemical_Potential_ev	-0.7775
PM7_Electronigativity_ev	0.7775
PM7_Back_Donation_Energy_ev	-1.210125
PM7_Electrophilicity_ev	0.06244254209275901
OPENEYE_Name	[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonate
SMILES	C1(=O)CC2CCC1(C2(C)C)CS(=O)(=O)[O-]
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)O)(C)C
InChI	1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/fC10H15O4S/q-1
InChI_3D	1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1
AuxInfo	1/1/N:8,9,3,4,2,10,5,1,7,6,12,11,13,14,15/E:(1,2)(12,13,14)/F:m/E:m/CRV:15.6/rA:30cCCCCCCCCCCO-OOOSHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5s6;s7;s7;s6;;d1;;;s10s11d13d14;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;/rC:0,1.018,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-.8786,2.5322,0;-.8786,4.5322,0;.8675,1.5154,0;-1.8786,3.5322,0;.1214,3.5322,0;-.8786,3.5322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-1.3786,2.5322,0;-.3786,2.5322,0;
Duplicates	DB15950_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15950_m2.sdf