CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188387_s0_p0 (102716)

Formula C₁₂H₁₉NO₆S

MW 305.35

InChIKey CFUSMTBQBWPGOZ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 2.8181

PSA 124.47

MR 73.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.95738

PM7_Total_Energy_ev -3865.48564

PM7_Electronic_Energy_ev -26546.67755

PM7_Dipole_Debye 3.36266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 311.88

PM7_COSMO_Volue_cubic_ang 349.35

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.683430515063168

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

SMILES c1c(cc(cc1O)O)C(CNC(C)(C)C)OS(=O)(=O)O

Canonical_SMILES CC(NC[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/h16H

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)/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:7,8,9,1,2,3,10,4,5,6,11,12,13,16,17,18,14,15,19,20/E:(1,2,3)(4,5)(9,10)(14,15)(17,18)/CRV:20.6/rA:39cCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1969,-.0088,0;-4.8289,-1.3743,0;-3.8314,.3592,0;-2.5981,-.505,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;.135,-1.2331,0;-1.5956,-2.2356,0;1.7328,-.0038,0;0,3.0104,0;-.229,-2.5997,0;-1.2315,-.8691,0;-.7303,-1.7344,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9475,.4246,0;-5.4463,-.4422,0;-5.6303,.2406,0;-5.2623,-1.1249,0;-4.3955,-1.6236,0;-5.0783,-1.8077,0;-3.398,.1099,0;-4.2648,.6086,0;-3.582,.7926,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-1.9834,.4289,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;.271,-2.5989,0;

Duplicates ChEBI188387_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.sdf

Formula	C₁₂H₁₉NO₆S
MW	305.35
InChIKey	CFUSMTBQBWPGOZ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	2.8181
PSA	124.47
MR	73.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.95738
PM7_Total_Energy_ev	-3865.48564
PM7_Electronic_Energy_ev	-26546.67755
PM7_Dipole_Debye	3.36266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	311.88
PM7_COSMO_Volue_cubic_ang	349.35
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.683430515063168
OPENEYE_Name	[(1~{R})-2-(~{tert}-butylamino)-1-(3,5-dihydroxyphenyl)ethyl] hydrogen sulfate
SMILES	c1c(cc(cc1O)O)C(CNC(C)(C)C)OS(=O)(=O)O
Canonical_SMILES	CC(NC[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/h16H
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)/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:7,8,9,1,2,3,10,4,5,6,11,12,13,16,17,18,14,15,19,20/E:(1,2,3)(4,5)(9,10)(14,15)(17,18)/CRV:20.6/rA:39cCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1969,-.0088,0;-4.8289,-1.3743,0;-3.8314,.3592,0;-2.5981,-.505,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;.135,-1.2331,0;-1.5956,-2.2356,0;1.7328,-.0038,0;0,3.0104,0;-.229,-2.5997,0;-1.2315,-.8691,0;-.7303,-1.7344,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9475,.4246,0;-5.4463,-.4422,0;-5.6303,.2406,0;-5.2623,-1.1249,0;-4.3955,-1.6236,0;-5.0783,-1.8077,0;-3.398,.1099,0;-4.2648,.6086,0;-3.582,.7926,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-1.9834,.4289,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;.271,-2.5989,0;
Duplicates	ChEBI188387_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188387_s0_p0.sdf