CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192007_p0 (105707)

Formula C₁₇H₁₉NO₆S

MW 365.4

InChIKey RTWGDOBXVVOEQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.99

logP 2.4369

PSA 161.7

MR 94.2462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.17822

PM7_Total_Energy_ev -4478.80806

PM7_Electronic_Energy_ev -33543.23345

PM7_Dipole_Debye 1.08419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 357.33

PM7_COSMO_Volue_cubic_ang 406.98

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.287352390103291

OPENEYE_Name (2~{R},3~{R},4~{S})-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)SCCN)O)O)O

Canonical_SMILES NCCS[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

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/t15-,16-,17+/m1/s1

AuxInfo 1/0/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/rA:44cCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/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;/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;5.0039,-3.3835,0;4.3635,-2.6154,0;5.6442,-4.1516,0;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;3.7232,-1.8474,0;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;4.6198,-3.7037,0;5.3879,-3.0634,0;4.7476,-2.2953,0;3.9795,-2.9356,0;5.4717,-4.6209,0;6.1369,-4.0664,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI192007_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.sdf

Formula	C₁₇H₁₉NO₆S
MW	365.4
InChIKey	RTWGDOBXVVOEQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.99
logP	2.4369
PSA	161.7
MR	94.2462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.17822
PM7_Total_Energy_ev	-4478.80806
PM7_Electronic_Energy_ev	-33543.23345
PM7_Dipole_Debye	1.08419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	357.33
PM7_COSMO_Volue_cubic_ang	406.98
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.287352390103291
OPENEYE_Name	(2~{R},3~{R},4~{S})-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)SCCN)O)O)O
Canonical_SMILES	NCCS[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
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/t15-,16-,17+/m1/s1
AuxInfo	1/0/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/rA:44cCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/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;/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;5.0039,-3.3835,0;4.3635,-2.6154,0;5.6442,-4.1516,0;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;3.7232,-1.8474,0;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;4.6198,-3.7037,0;5.3879,-3.0634,0;4.7476,-2.2953,0;3.9795,-2.9356,0;5.4717,-4.6209,0;6.1369,-4.0664,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI192007_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192007_p0.sdf