CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46215_p7 (13616)

Formula C₉H₁₀NO₆S

MW 260.24

InChIKey CIQHWLTYGMYQQR-NZPUATSINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.09

logP 0.1866

PSA 136.92

MR 58.9797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.4858

PM7_Total_Energy_ev -3377.50579

PM7_Electronic_Energy_ev -20162.30593

PM7_Dipole_Debye 6.94086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.536

PM7_LUMO_Energy_ev 2.291

PM7_COSMO_Area_square_ang 236.76

PM7_COSMO_Volue_cubic_ang 266.88

PM7_Electron_Affinity_ev -2.291

PM7_Ionization_Energy_ev 6.536

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -2.1225

PM7_Electronigativity_ev 2.1225

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 0.5103666307918885

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-sulfonatooxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])OS(=O)(=O)[O-]

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)[NH3+]

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)/p-1/fC9H10NO6S/h10H/q-1

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)/p+1/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:m/E:m/CRV:17.6/rA:27cCCCCCCCCCN+OOOO-O-OSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;;s7;;s6;d12d13s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI46215_p7;ChEBI133573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.sdf

Formula	C₉H₁₀NO₆S
MW	260.24
InChIKey	CIQHWLTYGMYQQR-NZPUATSINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.09
logP	0.1866
PSA	136.92
MR	58.9797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.4858
PM7_Total_Energy_ev	-3377.50579
PM7_Electronic_Energy_ev	-20162.30593
PM7_Dipole_Debye	6.94086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.536
PM7_LUMO_Energy_ev	2.291
PM7_COSMO_Area_square_ang	236.76
PM7_COSMO_Volue_cubic_ang	266.88
PM7_Electron_Affinity_ev	-2.291
PM7_Ionization_Energy_ev	6.536
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-2.1225
PM7_Electronigativity_ev	2.1225
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	0.5103666307918885
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-sulfonatooxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])OS(=O)(=O)[O-]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)[NH3+]
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)/p-1/fC9H10NO6S/h10H/q-1
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)/p+1/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:m/E:m/CRV:17.6/rA:27cCCCCCCCCCN+OOOO-O-OSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;;s7;;s6;d12d13s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI46215_p7;ChEBI133573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46215_p7.sdf