CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191026_s0 (104891)

Formula C₁₄H₃₀O₃S

MW 278.45

InChIKey MZBFYGYTZIZFQC-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.6545

PSA 62.75

MR 79.9478

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.06659

PM7_Total_Energy_ev -3189.15678

PM7_Electronic_Energy_ev -22315.35913

PM7_Dipole_Debye 3.9762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 355.4

PM7_COSMO_Volue_cubic_ang 375.28

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 11.443

PM7_Global_Hardness_ev 5.7215

PM7_Global_Softness_ev 0.17477934108188412

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.430375

PM7_Electrophilicity_ev 2.294000895744123

OPENEYE_Name (7~{R})-tetradecane-7-sulfonic acid

SMILES CCCCCCCC(CCCCCC)S(=O)(=O)O

Canonical_SMILES CCCCCCC[C@H](S(=O)(=O)O)CCCCCC

InChI 1/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18/E:(16,17)/CRV:18.6/rA:48cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s14d15d16s17;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-6,7,0;0,1,0;-5,7,0;0,2,0;-4,7,0;0,3,0;-3,7,0;0,4,0;-2,7,0;0,5,0;-1,7,0;0,6,0;0,7,0;1,8,0;1,6,0;2,7,0;1,7,0;.5,0,0;0,-.5,0;-.5,0,0;-6,6.5,0;-6,7.5,0;-6.5,7,0;.5,1,0;-.5,1,0;-5,7.5,0;-5,6.5,0;-.5,2,0;.5,2,0;-4,7.5,0;-4,6.5,0;-.5,3,0;.5,3,0;-3,7.5,0;-3,6.5,0;-.5,4,0;.5,4,0;-2,7.5,0;-2,6.5,0;-.5,5,0;.5,5,0;-1,7.5,0;-1,6.5,0;-.5,6,0;.5,6,0;0,7.5,0;2.25,7.433,0;

Duplicates ChEBI191026_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.sdf

Formula	C₁₄H₃₀O₃S
MW	278.45
InChIKey	MZBFYGYTZIZFQC-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.6545
PSA	62.75
MR	79.9478
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.06659
PM7_Total_Energy_ev	-3189.15678
PM7_Electronic_Energy_ev	-22315.35913
PM7_Dipole_Debye	3.9762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	355.4
PM7_COSMO_Volue_cubic_ang	375.28
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	11.443
PM7_Global_Hardness_ev	5.7215
PM7_Global_Softness_ev	0.17477934108188412
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.430375
PM7_Electrophilicity_ev	2.294000895744123
OPENEYE_Name	(7~{R})-tetradecane-7-sulfonic acid
SMILES	CCCCCCCC(CCCCCC)S(=O)(=O)O
Canonical_SMILES	CCCCCCC[C@H](S(=O)(=O)O)CCCCCC
InChI	1/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18/E:(16,17)/CRV:18.6/rA:48cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s14d15d16s17;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-6,7,0;0,1,0;-5,7,0;0,2,0;-4,7,0;0,3,0;-3,7,0;0,4,0;-2,7,0;0,5,0;-1,7,0;0,6,0;0,7,0;1,8,0;1,6,0;2,7,0;1,7,0;.5,0,0;0,-.5,0;-.5,0,0;-6,6.5,0;-6,7.5,0;-6.5,7,0;.5,1,0;-.5,1,0;-5,7.5,0;-5,6.5,0;-.5,2,0;.5,2,0;-4,7.5,0;-4,6.5,0;-.5,3,0;.5,3,0;-3,7.5,0;-3,6.5,0;-.5,4,0;.5,4,0;-2,7.5,0;-2,6.5,0;-.5,5,0;.5,5,0;-1,7.5,0;-1,6.5,0;-.5,6,0;.5,6,0;0,7.5,0;2.25,7.433,0;
Duplicates	ChEBI191026_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191026_s0.sdf