CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50763_s0 (14531)

Formula C₁₀H₂₁NO₃S

MW 235.34

InChIKey DPWLWTOLQTUIJL-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 9

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 -0.18

logP 2.5129

PSA 94.86

MR 63.078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.87124

PM7_Total_Energy_ev -2760.57554

PM7_Electronic_Energy_ev -16376.88825

PM7_Dipole_Debye 3.4395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 294.82

PM7_COSMO_Volue_cubic_ang 306.46

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.1305

PM7_Electronigativity_ev 4.1305

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 1.9744277572040274

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

SMILES C(=O)(C(CCCCCCCSC)NO)O

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

InChI 1/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,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/E:(12,13)/F:2,3,4,5,6,7,8,9,10,1,11,13,12,14,15/rA:36cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s11;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;/rC:;-5,-8.6603,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-4.5,-7.7942,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;

Duplicates ChEBI50763_s0;ChEBI137025

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.sdf

Formula	C₁₀H₂₁NO₃S
MW	235.34
InChIKey	DPWLWTOLQTUIJL-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	9
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	-0.18
logP	2.5129
PSA	94.86
MR	63.078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.87124
PM7_Total_Energy_ev	-2760.57554
PM7_Electronic_Energy_ev	-16376.88825
PM7_Dipole_Debye	3.4395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	294.82
PM7_COSMO_Volue_cubic_ang	306.46
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.1305
PM7_Electronigativity_ev	4.1305
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	1.9744277572040274
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-9-methylsulfanyl-nonanoic acid
SMILES	C(=O)(C(CCCCCCCSC)NO)O
Canonical_SMILES	CSCCCCCCC[C@@H](C(=O)O)NO
InChI	1/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,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/E:(12,13)/F:2,3,4,5,6,7,8,9,10,1,11,13,12,14,15/rA:36cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s11;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;/rC:;-5,-8.6603,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-4.5,-7.7942,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;
Duplicates	ChEBI50763_s0;ChEBI137025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50763_s0.sdf