CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180511_s0_p0 (96327)

Formula C₇H₁₅NO₃S

MW 193.26

InChIKey CBFHOPPJBYHALQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP 1.5131

PSA 99.6

MR 48.5197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.95771

PM7_Total_Energy_ev -2311.30688

PM7_Electronic_Energy_ev -12232.29646

PM7_Dipole_Debye 4.2809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 230.04

PM7_COSMO_Volue_cubic_ang 236.78

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.001291330645161

OPENEYE_Name (2~{R})-2-amino-3-[(~{S})-butylsulfinyl]propanoic acid

SMILES C(=O)(C(CS(=O)CCCC)N)O

Canonical_SMILES CCCC[S@](=O)C[C@@H](C(=O)O)N

InChI 1/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,11,10,12/E:(9,10)/F:2,3,4,5,6,7,1,8,11,9,10,12/rA:27cCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;;s1s6;s7;d1;;s1;s5s6d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;1.2321,-5.866,0;1.2321,-4.866,0;1.2321,-3.866,0;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-1.866,0;1.7321,-5.866,0;.7321,-5.866,0;1.2321,-6.366,0;.7321,-4.866,0;1.7321,-4.866,0;.7321,-3.866,0;1.7321,-3.866,0;.7321,-2.866,0;1.7321,-2.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI180511_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.sdf

Formula	C₇H₁₅NO₃S
MW	193.26
InChIKey	CBFHOPPJBYHALQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	1.5131
PSA	99.6
MR	48.5197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.95771
PM7_Total_Energy_ev	-2311.30688
PM7_Electronic_Energy_ev	-12232.29646
PM7_Dipole_Debye	4.2809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	230.04
PM7_COSMO_Volue_cubic_ang	236.78
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.001291330645161
OPENEYE_Name	(2~{R})-2-amino-3-[(~{S})-butylsulfinyl]propanoic acid
SMILES	C(=O)(C(CS(=O)CCCC)N)O
Canonical_SMILES	CCCC[S@](=O)C[C@@H](C(=O)O)N
InChI	1/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,11,10,12/E:(9,10)/F:2,3,4,5,6,7,1,8,11,9,10,12/rA:27cCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;;s1s6;s7;d1;;s1;s5s6d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;1.2321,-5.866,0;1.2321,-4.866,0;1.2321,-3.866,0;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-1.866,0;1.7321,-5.866,0;.7321,-5.866,0;1.2321,-6.366,0;.7321,-4.866,0;1.7321,-4.866,0;.7321,-3.866,0;1.7321,-3.866,0;.7321,-2.866,0;1.7321,-2.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI180511_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180511_s0_p0.sdf