CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50764_s0 (14532)

Formula C₁₁H₂₃NO₃S

MW 249.37

InChIKey YUVSLMOWLXLZEG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.903

PSA 94.86

MR 67.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.81579

PM7_Total_Energy_ev -2910.57288

PM7_Electronic_Energy_ev -17905.12058

PM7_Dipole_Debye 2.33236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 313.77

PM7_COSMO_Volue_cubic_ang 328.9

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.142

PM7_Electronigativity_ev 4.142

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 1.9783399446494465

OPENEYE_Name (2~{S})-2-(hydroxyamino)-10-methylsulfanyl-decanoic acid

SMILES C(=O)(C(CCCCCCCCSC)NO)O

Canonical_SMILES CSCCCCCCCC[C@@H](C(=O)O)NO

InChI 1/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15,16/rA:39cCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s12;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:;-5.5,-9.5263,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;-4.5,-7.7942,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-5,-8.6603,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;

Duplicates ChEBI50764_s0;ChEBI137026

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.sdf

Formula	C₁₁H₂₃NO₃S
MW	249.37
InChIKey	YUVSLMOWLXLZEG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.903
PSA	94.86
MR	67.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.81579
PM7_Total_Energy_ev	-2910.57288
PM7_Electronic_Energy_ev	-17905.12058
PM7_Dipole_Debye	2.33236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	313.77
PM7_COSMO_Volue_cubic_ang	328.9
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.142
PM7_Electronigativity_ev	4.142
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	1.9783399446494465
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-10-methylsulfanyl-decanoic acid
SMILES	C(=O)(C(CCCCCCCCSC)NO)O
Canonical_SMILES	CSCCCCCCCC[C@@H](C(=O)O)NO
InChI	1/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15,16/rA:39cCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s12;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:;-5.5,-9.5263,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;-4.5,-7.7942,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-5,-8.6603,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;
Duplicates	ChEBI50764_s0;ChEBI137026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50764_s0.sdf