CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31694_m1_p7 (9685)

Formula C₈H₂₀NO₆S₂

MW 290.37

InChIKey DBIGHPPNXATHOF-FKCRJGCINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 0.444

PSA 120.11

MR 64.7274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.89523

PM7_Total_Energy_ev -3558.75966

PM7_Electronic_Energy_ev -24535.23511

PM7_Dipole_Debye 8.2631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.338

PM7_LUMO_Energy_ev -2.881

PM7_COSMO_Area_square_ang 268.98

PM7_COSMO_Volue_cubic_ang 317.12

PM7_Electron_Affinity_ev 2.881

PM7_Ionization_Energy_ev 14.338

PM7_Energy_Gap_ev 11.457

PM7_Global_Hardness_ev 5.7285

PM7_Global_Softness_ev 0.17456576765296325

PM7_Chemical_Potential_ev -8.6095

PM7_Electronigativity_ev 8.6095

PM7_Back_Donation_Energy_ev -1.432125

PM7_Electrophilicity_ev 6.469711988304094

OPENEYE_Name bis(3-methylsulfonyloxypropyl)ammonium

SMILES CS(=O)(=O)OCCC[NH2+]CCCOS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)OCCC[NH2+]CCCOS(=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/p+1/fC8H20NO6S2/h9H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:16.6,17.6/rA:37nCCCCCCCCN+OOOOOOSSHHHHHHHHHHHHHHHHHHHH/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;s9;/rC:;-8,4,0;0,4,0;-4,4,0;-1,4,0;-3,4,0;0,3,0;-5,4,0;-2,4,0;-1,1,0;1,1,0;-7,5,0;-7,3,0;0,2,0;-6,4,0;0,1,0;-7,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;.5,4,0;0,4.5,0;-4,3.5,0;-4,4.5,0;-1,3.5,0;-1,4.5,0;-3,4.5,0;-3,3.5,0;.5,3,0;-.5,3,0;-5,3.5,0;-5,4.5,0;-2,3.5,0;-2,4.5,0;

Duplicates ChEBI31694_m1_p7;ChEBI135202_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.sdf

Formula	C₈H₂₀NO₆S₂
MW	290.37
InChIKey	DBIGHPPNXATHOF-FKCRJGCINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	0.444
PSA	120.11
MR	64.7274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.89523
PM7_Total_Energy_ev	-3558.75966
PM7_Electronic_Energy_ev	-24535.23511
PM7_Dipole_Debye	8.2631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.338
PM7_LUMO_Energy_ev	-2.881
PM7_COSMO_Area_square_ang	268.98
PM7_COSMO_Volue_cubic_ang	317.12
PM7_Electron_Affinity_ev	2.881
PM7_Ionization_Energy_ev	14.338
PM7_Energy_Gap_ev	11.457
PM7_Global_Hardness_ev	5.7285
PM7_Global_Softness_ev	0.17456576765296325
PM7_Chemical_Potential_ev	-8.6095
PM7_Electronigativity_ev	8.6095
PM7_Back_Donation_Energy_ev	-1.432125
PM7_Electrophilicity_ev	6.469711988304094
OPENEYE_Name	bis(3-methylsulfonyloxypropyl)ammonium
SMILES	CS(=O)(=O)OCCC[NH2+]CCCOS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)OCCC[NH2+]CCCOS(=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/p+1/fC8H20NO6S2/h9H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:16.6,17.6/rA:37nCCCCCCCCN+OOOOOOSSHHHHHHHHHHHHHHHHHHHH/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;s9;/rC:;-8,4,0;0,4,0;-4,4,0;-1,4,0;-3,4,0;0,3,0;-5,4,0;-2,4,0;-1,1,0;1,1,0;-7,5,0;-7,3,0;0,2,0;-6,4,0;0,1,0;-7,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;.5,4,0;0,4.5,0;-4,3.5,0;-4,4.5,0;-1,3.5,0;-1,4.5,0;-3,4.5,0;-3,3.5,0;.5,3,0;-.5,3,0;-5,3.5,0;-5,4.5,0;-2,3.5,0;-2,4.5,0;
Duplicates	ChEBI31694_m1_p7;ChEBI135202_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31694_m1_p7.sdf