CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185936 (100517)

Formula C₁₃H₁₆N₂O₆S

MW 328.34

InChIKey QQEILXDLZRLTME-OENXLSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 2.5084

PSA 126.1

MR 79.4002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.97295

PM7_Total_Energy_ev -4133.44352

PM7_Electronic_Energy_ev -29278.37037

PM7_Dipole_Debye 4.07055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 308.9

PM7_COSMO_Volue_cubic_ang 362.72

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.768641512444161

OPENEYE_Name [3-(2-acetamidoethyl)-5-methoxy-1~{H}-indol-6-yl] hydrogen sulfate

SMILES c1c2c(c[nH]c2cc(c1OC)OS(=O)(=O)O)CCNC(=O)C

Canonical_SMILES COc1cc2c(CCNC(=O)C)c[nH]c2cc1OS(=O)(=O)O

InChI 1/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/f/h14,17H

InChI_3D 1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

AuxInfo 1/1/N:10,11,12,13,1,2,3,9,5,4,6,7,8,15,14,16,17,18,19,20,21,22/E:(17,18,19)/F:10,11,12,13,1,2,3,9,5,4,6,7,8,15,14,16,19,17,18,20,21,22/E:(18,19)/CRV:22.6/rA:38nCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;s5;s12;s3s6;s9s13;d9;;;;s7s11;s8;d17d18s19s21;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-1.732,-.0025,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.5211,2.8793,0;-2.5211,2.8734,0;-1.524,3.8763,0;-.8653,-.5013,0;-1.5181,1.8763,0;-1.5211,2.8763,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;-1.0918,4.1276,0;

Duplicates ChEBI185936

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.sdf

Formula	C₁₃H₁₆N₂O₆S
MW	328.34
InChIKey	QQEILXDLZRLTME-OENXLSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	2.5084
PSA	126.1
MR	79.4002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.97295
PM7_Total_Energy_ev	-4133.44352
PM7_Electronic_Energy_ev	-29278.37037
PM7_Dipole_Debye	4.07055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	308.9
PM7_COSMO_Volue_cubic_ang	362.72
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.768641512444161
OPENEYE_Name	[3-(2-acetamidoethyl)-5-methoxy-1~{H}-indol-6-yl] hydrogen sulfate
SMILES	c1c2c(c[nH]c2cc(c1OC)OS(=O)(=O)O)CCNC(=O)C
Canonical_SMILES	COc1cc2c(CCNC(=O)C)c[nH]c2cc1OS(=O)(=O)O
InChI	1/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/f/h14,17H
InChI_3D	1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
AuxInfo	1/1/N:10,11,12,13,1,2,3,9,5,4,6,7,8,15,14,16,17,18,19,20,21,22/E:(17,18,19)/F:10,11,12,13,1,2,3,9,5,4,6,7,8,15,14,16,19,17,18,20,21,22/E:(18,19)/CRV:22.6/rA:38nCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;s5;s12;s3s6;s9s13;d9;;;;s7s11;s8;d17d18s19s21;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-1.732,-.0025,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.5211,2.8793,0;-2.5211,2.8734,0;-1.524,3.8763,0;-.8653,-.5013,0;-1.5181,1.8763,0;-1.5211,2.8763,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;-1.0918,4.1276,0;
Duplicates	ChEBI185936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185936.sdf