CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50765_s0 (14533)

Formula C₁₁H₂₃NO₄S

MW 265.37

InChIKey HNSLELPGRITQOV-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 14

Unbranched_Chain 10

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 -0.08

logP 2.6137

PSA 106.3

MR 68.7088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.58985

PM7_Total_Energy_ev -3204.93539

PM7_Electronic_Energy_ev -19848.4874

PM7_Dipole_Debye 1.4744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 324.09

PM7_COSMO_Volue_cubic_ang 341.53

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.1645

PM7_Electronigativity_ev 4.1645

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 1.9996610457742419

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

SMILES C(=O)(C(CCCCCCCCSC)N(O)O)O

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

InChI 1/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17/E:(13,14)(15,16)/F:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15,16,17/E:(15,16)/rA:40cCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s12;s12;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;8.1603,-5.866,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;6.4282,-4.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;7.2942,-5.366,0;7.9103,-6.299,0;8.4103,-5.433,0;8.5933,-6.116,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4462,-4.299,0;4.9462,-3.433,0;.9821,-2.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;-.933,-.616,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;

Duplicates ChEBI50765_s0;ChEBI137033

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.sdf

Formula	C₁₁H₂₃NO₄S
MW	265.37
InChIKey	HNSLELPGRITQOV-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	14
Unbranched_Chain	10
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	-0.08
logP	2.6137
PSA	106.3
MR	68.7088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.58985
PM7_Total_Energy_ev	-3204.93539
PM7_Electronic_Energy_ev	-19848.4874
PM7_Dipole_Debye	1.4744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	324.09
PM7_COSMO_Volue_cubic_ang	341.53
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.1645
PM7_Electronigativity_ev	4.1645
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	1.9996610457742419
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-10-methylsulfanyl-decanoic acid
SMILES	C(=O)(C(CCCCCCCCSC)N(O)O)O
Canonical_SMILES	CSCCCCCCCC[C@@H](C(=O)O)N(O)O
InChI	1/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17/E:(13,14)(15,16)/F:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15,16,17/E:(15,16)/rA:40cCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s12;s12;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;8.1603,-5.866,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;6.4282,-4.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;7.2942,-5.366,0;7.9103,-6.299,0;8.4103,-5.433,0;8.5933,-6.116,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4462,-4.299,0;4.9462,-3.433,0;.9821,-2.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;-.933,-.616,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;
Duplicates	ChEBI50765_s0;ChEBI137033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50765_s0.sdf