CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50770_s0 (14537)

Formula C₁₀H₂₁NO₄S

MW 251.34

InChIKey RIBOHFDQFNREER-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP 2.2236

PSA 106.3

MR 63.9018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.74005

PM7_Total_Energy_ev -3054.94221

PM7_Electronic_Energy_ev -18288.14559

PM7_Dipole_Debye 2.63633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 305.12

PM7_COSMO_Volue_cubic_ang 319.16

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.0012871484781853

OPENEYE_Name (2~{S})-2-(dihydroxyamino)-9-methylsulfanyl-nonanoic acid

SMILES C(=O)(C(CCCCCCCSC)N(O)O)O

Canonical_SMILES CSCCCCCCC[C@@H](C(=O)O)N(O)O

InChI 1/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15,16/E:(12,13)(14,15)/F:2,3,4,5,6,7,8,9,10,1,11,13,12,14,15,16/E:(14,15)/rA:37cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s11;s11;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:;-8.2942,3.634,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-6.5622,2.634,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;-7.4282,3.134,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-6.3122,3.067,0;-6.8122,2.201,0;-.067,-1.116,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;

Duplicates ChEBI50770_s0;ChEBI137030

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.sdf

Formula	C₁₀H₂₁NO₄S
MW	251.34
InChIKey	RIBOHFDQFNREER-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	2.2236
PSA	106.3
MR	63.9018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.74005
PM7_Total_Energy_ev	-3054.94221
PM7_Electronic_Energy_ev	-18288.14559
PM7_Dipole_Debye	2.63633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	305.12
PM7_COSMO_Volue_cubic_ang	319.16
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.0012871484781853
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-9-methylsulfanyl-nonanoic acid
SMILES	C(=O)(C(CCCCCCCSC)N(O)O)O
Canonical_SMILES	CSCCCCCCC[C@@H](C(=O)O)N(O)O
InChI	1/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15,16/E:(12,13)(14,15)/F:2,3,4,5,6,7,8,9,10,1,11,13,12,14,15,16/E:(14,15)/rA:37cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s11;s11;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:;-8.2942,3.634,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-6.5622,2.634,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;-7.4282,3.134,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-6.3122,3.067,0;-6.8122,2.201,0;-.067,-1.116,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;
Duplicates	ChEBI50770_s0;ChEBI137030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50770_s0.sdf