CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192007_p7 (105708)

Formula C₁₇H₂₀NO₆S

MW 366.41

InChIKey RTWGDOBXVVOEQF-JKXXBGFHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.99

logP 1.0198

PSA 163.32

MR 95.5039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.1776

PM7_Total_Energy_ev -4485.88335

PM7_Electronic_Energy_ev -33912.18275

PM7_Dipole_Debye 24.79662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.864

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 358.96

PM7_COSMO_Volue_cubic_ang 408.95

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.864

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -7.3675

PM7_Electronigativity_ev 7.3675

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 7.762055805805806

OPENEYE_Name 2-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]sulfanylethylammonium

SMILES c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)SCC[NH3+])O)O)O

Canonical_SMILES [NH3+]CCS[C@@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O

InChI 1/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/p+1/fC17H20NO6S/h18H/q+1

InChI_3D 1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/p+1/t15-,16-,17+/m1/s1

AuxInfo 1/1/N:1,2,16,17,3,5,4,6,11,9,10,12,8,7,15,13,14,18,22,20,21,23,24,19,25/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;s13s14;;s16;s16;s8s13;s9;s10;s11;s12;s15;s14s17;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s18;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.5236,-2.8075,0;3.8833,-2.0394,0;5.164,-3.5756,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;3.2429,-1.2713,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.1396,-3.1276,0;4.9077,-2.4873,0;3.4992,-2.3595,0;4.2673,-1.7192,0;4.7799,-3.8957,0;5.548,-3.2554,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;5.4841,-3.9596,0;

Duplicates ChEBI192007_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.sdf

Formula	C₁₇H₂₀NO₆S
MW	366.41
InChIKey	RTWGDOBXVVOEQF-JKXXBGFHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.99
logP	1.0198
PSA	163.32
MR	95.5039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.1776
PM7_Total_Energy_ev	-4485.88335
PM7_Electronic_Energy_ev	-33912.18275
PM7_Dipole_Debye	24.79662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.864
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	358.96
PM7_COSMO_Volue_cubic_ang	408.95
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.864
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-7.3675
PM7_Electronigativity_ev	7.3675
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	7.762055805805806
OPENEYE_Name	2-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]sulfanylethylammonium
SMILES	c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)SCC[NH3+])O)O)O
Canonical_SMILES	[NH3+]CCS[C@@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI	1/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/p+1/fC17H20NO6S/h18H/q+1
InChI_3D	1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/p+1/t15-,16-,17+/m1/s1
AuxInfo	1/1/N:1,2,16,17,3,5,4,6,11,9,10,12,8,7,15,13,14,18,22,20,21,23,24,19,25/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;s13s14;;s16;s16;s8s13;s9;s10;s11;s12;s15;s14s17;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s18;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.5236,-2.8075,0;3.8833,-2.0394,0;5.164,-3.5756,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;3.2429,-1.2713,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.1396,-3.1276,0;4.9077,-2.4873,0;3.4992,-2.3595,0;4.2673,-1.7192,0;4.7799,-3.8957,0;5.548,-3.2554,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;5.4841,-3.9596,0;
Duplicates	ChEBI192007_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p7.sdf