CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188387_s0_p7 (102717)

Formula C₁₂H₁₉NO₆S

MW 305.35

InChIKey CFUSMTBQBWPGOZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP 1.401

PSA 129.05

MR 75.2072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.06061

PM7_Total_Energy_ev -3865.17772

PM7_Electronic_Energy_ev -26976.04234

PM7_Dipole_Debye 10.73693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 299.11

PM7_COSMO_Volue_cubic_ang 344.41

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.679797154202515

OPENEYE_Name [(1~{R})-2-(~{tert}-butylammonio)-1-(3,5-dihydroxyphenyl)ethyl] sulfate

SMILES c1c(cc(cc1O)O)C(C[NH2+]C(C)(C)C)OS(=O)(=O)[O-]

Canonical_SMILES CC([NH2+]C[C@@H](c1cc(O)cc(c1)O)OS(=O)(=O)O)(C)C

InChI 1/C12H19NO6S/c1-12(2,3)13-7-11(19-20(16,17)18)8-4-9(14)6-10(15)5-8/h4-6,11,13-15H,7H2,1-3H3,(H,16,17,18)/f/h13H

InChI_3D 1S/C12H19NO6S/c1-12(2,3)13-7-11(19-20(16,17)18)8-4-9(14)6-10(15)5-8/h4-6,11,13-15H,7H2,1-3H3,(H,16,17,18)/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,4,5,6,11,12,13,16,17,14,15,18,19,20/E:(1,2,3)(4,5)(9,10)(14,15)(16,17,18)/F:m/E:m/CRV:20.6/rA:39cCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;;;s5;s6;;s11;d14d15s18s19;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s16;s17;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;-.514,-1.609,0;-2.2446,-2.6116,0;1.7328,-.0038,0;0,3.0104,0;-.878,-2.9756,0;-1.8805,-1.245,0;-1.3793,-2.1103,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;2.1662,.2456,0;-.433,3.2604,0;-4.363,-.9496,0;

Duplicates ChEBI188387_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.sdf

Formula	C₁₂H₁₉NO₆S
MW	305.35
InChIKey	CFUSMTBQBWPGOZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	1.401
PSA	129.05
MR	75.2072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.06061
PM7_Total_Energy_ev	-3865.17772
PM7_Electronic_Energy_ev	-26976.04234
PM7_Dipole_Debye	10.73693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	299.11
PM7_COSMO_Volue_cubic_ang	344.41
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.679797154202515
OPENEYE_Name	[(1~{R})-2-(~{tert}-butylammonio)-1-(3,5-dihydroxyphenyl)ethyl] sulfate
SMILES	c1c(cc(cc1O)O)C(C[NH2+]C(C)(C)C)OS(=O)(=O)[O-]
Canonical_SMILES	CC([NH2+]C[C@@H](c1cc(O)cc(c1)O)OS(=O)(=O)O)(C)C
InChI	1/C12H19NO6S/c1-12(2,3)13-7-11(19-20(16,17)18)8-4-9(14)6-10(15)5-8/h4-6,11,13-15H,7H2,1-3H3,(H,16,17,18)/f/h13H
InChI_3D	1S/C12H19NO6S/c1-12(2,3)13-7-11(19-20(16,17)18)8-4-9(14)6-10(15)5-8/h4-6,11,13-15H,7H2,1-3H3,(H,16,17,18)/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,4,5,6,11,12,13,16,17,14,15,18,19,20/E:(1,2,3)(4,5)(9,10)(14,15)(16,17,18)/F:m/E:m/CRV:20.6/rA:39cCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;;;s5;s6;;s11;d14d15s18s19;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s16;s17;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;-.514,-1.609,0;-2.2446,-2.6116,0;1.7328,-.0038,0;0,3.0104,0;-.878,-2.9756,0;-1.8805,-1.245,0;-1.3793,-2.1103,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;2.1662,.2456,0;-.433,3.2604,0;-4.363,-.9496,0;
Duplicates	ChEBI188387_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p7.sdf