CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46215_p0 (13615)

Formula C₉H₁₁NO₆S

MW 261.25

InChIKey CIQHWLTYGMYQQR-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.14

logP 1.6037

PSA 135.3

MR 57.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.88295

PM7_Total_Energy_ev -3388.75729

PM7_Electronic_Energy_ev -19420.63164

PM7_Dipole_Debye 1.59837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 256.5

PM7_COSMO_Volue_cubic_ang 276.12

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.9494388449714535

OPENEYE_Name (2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N

InChI 1/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/f/h11,13H

InChI_3D 1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,11,14,12,13,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:1,2,3,4,8,5,6,9,7,10,14,11,15,12,13,16,17/E:(1,2)(3,4)(14,15)/CRV:17.6/rA:28cCCCCCCCCCNOOOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;;s7;;s6;d12d13s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.366,3.3944,0;-.366,5.1264,0;1.5,-1.134,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-2.1651,4.5104,0;

Duplicates ChEBI46215_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.sdf

Formula	C₉H₁₁NO₆S
MW	261.25
InChIKey	CIQHWLTYGMYQQR-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.14
logP	1.6037
PSA	135.3
MR	57.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.88295
PM7_Total_Energy_ev	-3388.75729
PM7_Electronic_Energy_ev	-19420.63164
PM7_Dipole_Debye	1.59837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	256.5
PM7_COSMO_Volue_cubic_ang	276.12
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.9494388449714535
OPENEYE_Name	(2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N
InChI	1/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/f/h11,13H
InChI_3D	1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,11,14,12,13,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:1,2,3,4,8,5,6,9,7,10,14,11,15,12,13,16,17/E:(1,2)(3,4)(14,15)/CRV:17.6/rA:28cCCCCCCCCCNOOOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;;s7;;s6;d12d13s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.366,3.3944,0;-.366,5.1264,0;1.5,-1.134,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-2.1651,4.5104,0;
Duplicates	ChEBI46215_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p0.sdf