CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191195_p7 (105055)

Formula C₆H₁₄NO₃S

MW 180.24

InChIKey BLOFGONIVNXZME-ZOFDRHBXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.5752

PSA 113.63

MR 43.8835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.47985

PM7_Total_Energy_ev -2168.4669

PM7_Electronic_Energy_ev -12109.90084

PM7_Dipole_Debye 7.04605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.34

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 191.54

PM7_COSMO_Volue_cubic_ang 206.5

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 12.34

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -8.1335

PM7_Electronigativity_ev 8.1335

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 7.863285659099013

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{R},5~{R})-2,3,4-trihydroxy-5-methylsulfanyl-cyclopentyl]ammonium

SMILES C1(C(C(C(C1SC)O)O)O)[NH3+]

Canonical_SMILES CS[C@@H]1[C@@H]([NH3+])[C@H]([C@H]([C@H]1O)O)O

InChI 1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/fC6H14NO3S/h7H/q+1

InChI_3D 1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5+,6+/m0/s1

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9,10,11/F:m/rA:25cCCCCCCN+OOOSHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s7;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-.82,-1.7406,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.9071,.2411,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;-.7682,-2.2379,0;

Duplicates ChEBI191195_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.sdf

Formula	C₆H₁₄NO₃S
MW	180.24
InChIKey	BLOFGONIVNXZME-ZOFDRHBXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.5752
PSA	113.63
MR	43.8835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.47985
PM7_Total_Energy_ev	-2168.4669
PM7_Electronic_Energy_ev	-12109.90084
PM7_Dipole_Debye	7.04605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.34
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	191.54
PM7_COSMO_Volue_cubic_ang	206.5
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	12.34
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-8.1335
PM7_Electronigativity_ev	8.1335
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	7.863285659099013
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{R},5~{R})-2,3,4-trihydroxy-5-methylsulfanyl-cyclopentyl]ammonium
SMILES	C1(C(C(C(C1SC)O)O)O)[NH3+]
Canonical_SMILES	CS[C@@H]1[C@@H]([NH3+])[C@H]([C@H]([C@H]1O)O)O
InChI	1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/fC6H14NO3S/h7H/q+1
InChI_3D	1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5+,6+/m0/s1
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9,10,11/F:m/rA:25cCCCCCCN+OOOSHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s7;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-.82,-1.7406,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.9071,.2411,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;-.7682,-2.2379,0;
Duplicates	ChEBI191195_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p7.sdf