CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31694_m1_p0 (9684)

Formula C₈H₁₉NO₆S₂

MW 289.36

InChIKey DBIGHPPNXATHOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 1.8611

PSA 115.53

MR 63.4697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.8865

PM7_Total_Energy_ev -3550.74058

PM7_Electronic_Energy_ev -22718.08139

PM7_Dipole_Debye 8.23085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 284.65

PM7_COSMO_Volue_cubic_ang 330.67

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 9.816

PM7_Global_Hardness_ev 4.908

PM7_Global_Softness_ev 0.20374898125509372

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.227

PM7_Electrophilicity_ev 2.0905562347188265

OPENEYE_Name 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate

SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C

InChI 1/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3

InChI_3D 1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:16.6,17.6/rA:36nCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5s6;;;;;s7;s8;s1d10d11s14;s2d12d13s15;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-5.1962,9,0;0,4,0;-1.7321,7,0;0,5,0;-.866,6.5,0;0,3,0;-2.5981,7.5,0;0,6,0;-1,1,0;1,1,0;-4.8301,7.634,0;-3.8301,9.366,0;0,2,0;-3.4641,8,0;0,1,0;-4.3301,8.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.9462,9.433,0;-5.4462,8.567,0;-5.6292,9.25,0;.5,4,0;-.5,4,0;-1.4821,7.433,0;-1.9821,6.567,0;-.5,5,0;.5,5,0;-.616,6.933,0;-1.116,6.067,0;.5,3,0;-.5,3,0;-2.3481,7.933,0;-2.8481,7.067,0;.433,6.25,0;

Duplicates ChEBI31694_m1_p0;ChEBI135202_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.sdf

Formula	C₈H₁₉NO₆S₂
MW	289.36
InChIKey	DBIGHPPNXATHOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	1.8611
PSA	115.53
MR	63.4697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.8865
PM7_Total_Energy_ev	-3550.74058
PM7_Electronic_Energy_ev	-22718.08139
PM7_Dipole_Debye	8.23085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	284.65
PM7_COSMO_Volue_cubic_ang	330.67
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	9.816
PM7_Global_Hardness_ev	4.908
PM7_Global_Softness_ev	0.20374898125509372
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.227
PM7_Electrophilicity_ev	2.0905562347188265
OPENEYE_Name	3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate
SMILES	CS(=O)(=O)OCCCNCCCOS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)OCCCNCCCOS(=O)(=O)C
InChI	1/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3
InChI_3D	1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:16.6,17.6/rA:36nCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5s6;;;;;s7;s8;s1d10d11s14;s2d12d13s15;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-5.1962,9,0;0,4,0;-1.7321,7,0;0,5,0;-.866,6.5,0;0,3,0;-2.5981,7.5,0;0,6,0;-1,1,0;1,1,0;-4.8301,7.634,0;-3.8301,9.366,0;0,2,0;-3.4641,8,0;0,1,0;-4.3301,8.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.9462,9.433,0;-5.4462,8.567,0;-5.6292,9.25,0;.5,4,0;-.5,4,0;-1.4821,7.433,0;-1.9821,6.567,0;-.5,5,0;.5,5,0;-.616,6.933,0;-1.116,6.067,0;.5,3,0;-.5,3,0;-2.3481,7.933,0;-2.8481,7.067,0;.433,6.25,0;
Duplicates	ChEBI31694_m1_p0;ChEBI135202_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p0.sdf