CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50761_s0 (14529)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey JCEAPZJPOHTKKJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 7

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 -1.17

logP 1.7327

PSA 94.86

MR 53.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.48563

PM7_Total_Energy_ev -2460.6701

PM7_Electronic_Energy_ev -13823.60334

PM7_Dipole_Debye 0.46684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 250.59

PM7_COSMO_Volue_cubic_ang 263.9

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.167

PM7_Electronigativity_ev 4.167

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.0022934732472324

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

SMILES C(=O)(C(CCCCCSC)NO)O

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

InChI 1/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,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/E:(10,11)/F:2,3,4,5,6,7,8,1,9,11,10,12,13/rA:30cCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s9;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s12;/rC:;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.2321,-.866,0;-3.5,-6.0622,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.067,-1.116,0;-1.366,.134,0;-.25,1.299,0;-2.6651,-.616,0;

Duplicates ChEBI50761_s0;ChEBI137023

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	JCEAPZJPOHTKKJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	7
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	-1.17
logP	1.7327
PSA	94.86
MR	53.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.48563
PM7_Total_Energy_ev	-2460.6701
PM7_Electronic_Energy_ev	-13823.60334
PM7_Dipole_Debye	0.46684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	250.59
PM7_COSMO_Volue_cubic_ang	263.9
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.167
PM7_Electronigativity_ev	4.167
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.0022934732472324
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-7-methylsulfanyl-heptanoic acid
SMILES	C(=O)(C(CCCCCSC)NO)O
Canonical_SMILES	CSCCCCC[C@@H](C(=O)O)NO
InChI	1/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,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/E:(10,11)/F:2,3,4,5,6,7,8,1,9,11,10,12,13/rA:30cCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s9;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s12;/rC:;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.2321,-.866,0;-3.5,-6.0622,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.067,-1.116,0;-1.366,.134,0;-.25,1.299,0;-2.6651,-.616,0;
Duplicates	ChEBI50761_s0;ChEBI137023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50761_s0.sdf