CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183938_p7 (98683)

Formula C₈H₁₉NO₆S

MW 257.3

InChIKey VFTZCDVTMZWNBF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.68

logP -1.9857

PSA 140.05

MR 58.6886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.65571

PM7_Total_Energy_ev -3371.71238

PM7_Electronic_Energy_ev -20291.78863

PM7_Dipole_Debye 33.25898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 274.67

PM7_COSMO_Volue_cubic_ang 293.96

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 6.13

PM7_Global_Hardness_ev 3.065

PM7_Global_Softness_ev 0.3262642740619902

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.76625

PM7_Electrophilicity_ev 3.7210727569331157

OPENEYE_Name 4-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]butane-1-sulfonate

SMILES C(CCS(=O)(=O)[O-])C[NH2+]C(CO)(CO)CO

Canonical_SMILES OCC([NH2+]CCCCS(=O)(=O)O)(CO)CO

InChI 1/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/f/h9H

InChI_3D 1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/p+1

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,12,13,14,10,11,15,16/E:(5,6,7)(10,11,12)(13,14,15)/F:m/E:m/CRV:16.6/rA:35nCCCCCCCCN+OOOOOO-SHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2;s4s5s6;s3s8;;;s4;s5;s6;;s7d10d11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s9;/rC:;1,0,0;-1,0,0;-4,0,0;-3,1,0;-3,-1,0;2,0,0;-3,0,0;-2,0,0;3,1,0;3,-1,0;-5,0,0;-3,2,0;-3,-2,0;4,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-4,-.5,0;-4,.5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;2,.5,0;2,-.5,0;-2,-.5,0;-5.25,-.433,0;-3.433,2.25,0;-2.567,-2.25,0;-2,.5,0;

Duplicates ChEBI183938_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.sdf

Formula	C₈H₁₉NO₆S
MW	257.3
InChIKey	VFTZCDVTMZWNBF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.68
logP	-1.9857
PSA	140.05
MR	58.6886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.65571
PM7_Total_Energy_ev	-3371.71238
PM7_Electronic_Energy_ev	-20291.78863
PM7_Dipole_Debye	33.25898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	274.67
PM7_COSMO_Volue_cubic_ang	293.96
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	6.13
PM7_Global_Hardness_ev	3.065
PM7_Global_Softness_ev	0.3262642740619902
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.76625
PM7_Electrophilicity_ev	3.7210727569331157
OPENEYE_Name	4-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]butane-1-sulfonate
SMILES	C(CCS(=O)(=O)[O-])C[NH2+]C(CO)(CO)CO
Canonical_SMILES	OCC([NH2+]CCCCS(=O)(=O)O)(CO)CO
InChI	1/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/f/h9H
InChI_3D	1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/p+1
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,12,13,14,10,11,15,16/E:(5,6,7)(10,11,12)(13,14,15)/F:m/E:m/CRV:16.6/rA:35nCCCCCCCCN+OOOOOO-SHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2;s4s5s6;s3s8;;;s4;s5;s6;;s7d10d11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s9;/rC:;1,0,0;-1,0,0;-4,0,0;-3,1,0;-3,-1,0;2,0,0;-3,0,0;-2,0,0;3,1,0;3,-1,0;-5,0,0;-3,2,0;-3,-2,0;4,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-4,-.5,0;-4,.5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;2,.5,0;2,-.5,0;-2,-.5,0;-5.25,-.433,0;-3.433,2.25,0;-2.567,-2.25,0;-2,.5,0;
Duplicates	ChEBI183938_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p7.sdf