CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50768_s0 (14535)

Formula C₈H₁₇NO₄S

MW 223.29

InChIKey PBLLFERESQOVTJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 7

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 -1.57

logP 1.4434

PSA 106.3

MR 54.2878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.79966

PM7_Total_Energy_ev -2755.00266

PM7_Electronic_Energy_ev -15825.78216

PM7_Dipole_Debye 1.82842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 257.39

PM7_COSMO_Volue_cubic_ang 274.86

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.053801481609593

OPENEYE_Name (2~{S})-2-(dihydroxyamino)-7-methylsulfanyl-heptanoic acid

SMILES C(=O)(C(CCCCCSC)N(O)O)O

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

InChI 1/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12,13,14/E:(10,11)(12,13)/F:2,3,4,5,6,7,8,1,9,11,10,12,13,14/E:(12,13)/rA:31cCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s9;s9;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-6.5622,2.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-2,-1.7321,0;-5.6962,2.134,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.067,-1.116,0;-.25,1.299,0;-.75,-3.0311,0;-2.25,-2.1651,0;

Duplicates ChEBI50768_s0;ChEBI137028

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.sdf

Formula	C₈H₁₇NO₄S
MW	223.29
InChIKey	PBLLFERESQOVTJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	7
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	-1.57
logP	1.4434
PSA	106.3
MR	54.2878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.79966
PM7_Total_Energy_ev	-2755.00266
PM7_Electronic_Energy_ev	-15825.78216
PM7_Dipole_Debye	1.82842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	257.39
PM7_COSMO_Volue_cubic_ang	274.86
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.053801481609593
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-7-methylsulfanyl-heptanoic acid
SMILES	C(=O)(C(CCCCCSC)N(O)O)O
Canonical_SMILES	CSCCCCC[C@@H](C(=O)O)N(O)O
InChI	1/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12,13,14/E:(10,11)(12,13)/F:2,3,4,5,6,7,8,1,9,11,10,12,13,14/E:(12,13)/rA:31cCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s9;s9;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-6.5622,2.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-2,-1.7321,0;-5.6962,2.134,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.067,-1.116,0;-.25,1.299,0;-.75,-3.0311,0;-2.25,-2.1651,0;
Duplicates	ChEBI50768_s0;ChEBI137028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50768_s0.sdf