CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193363_s0 (106712)

Formula C₁₉H₂₀O₉S

MW 424.42

InChIKey GZWWMLVVRIKOCB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.7833

PSA 137.72

MR 102.754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.12304

PM7_Total_Energy_ev -5437.35354

PM7_Electronic_Energy_ev -45148.33573

PM7_Dipole_Debye 6.79848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 463.87

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.3697230217993495

OPENEYE_Name [1-methyl-1-[(8~{S},9~{R})-2-oxo-9-sulfooxy-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] 3-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=C(C)C)OS(=O)(=O)O

Canonical_SMILES CC(=CC(=O)OC([C@H]1Oc2c([C@H]1OS(=O)(=O)O)c1oc(=O)ccc1cc2)(C)C)C

InChI 1/C19H20O9S/c1-10(2)9-14(21)27-19(3,4)18-17(28-29(22,23)24)15-12(25-18)7-5-11-6-8-13(20)26-16(11)15/h5-9,17-18H,1-4H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H20O9S/c1-10(2)9-14(21)27-19(3,4)18-17(28-29(22,23)24)15-12(25-18)7-5-11-6-8-13(20)26-16(11)15/h5-9,17-18H,1-4H3,(H,22,23,24)/t17-,18+/m1/s1

AuxInfo 1/1/N:15,16,17,18,1,7,2,8,10,11,3,5,9,12,4,6,13,14,19,20,21,22,23,26,25,24,27,28,29/E:(1,2)(3,4)(22,23,24)/F:15,16,17,18,1,7,2,8,10,11,3,5,9,12,4,6,13,14,19,20,21,26,22,23,25,24,27,28,29/E:(1,2)(3,4)(23,24)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;;;s6s9;s5s14;;s12s19;s13;d22d23s26s28;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s26;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.7942,6.9372,0;4.5395,7.604,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;4.3346,8.5828,0;5.4895,7.2919,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;4.9491,5.6464,0;-.0277,1.7997,0;.1877,3.788,0;.8679,1.5134,0;4.224,1.6775,0;-.9142,2.9016,0;3.2538,5.2916,0;1.0742,2.6861,0;.08,2.7939,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;3.3192,7.0932,0;2.8156,2.9976,0;4.293,2.7529,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-1.2094,2.498,0;

Duplicates ChEBI193363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.sdf

Formula	C₁₉H₂₀O₉S
MW	424.42
InChIKey	GZWWMLVVRIKOCB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.7833
PSA	137.72
MR	102.754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.12304
PM7_Total_Energy_ev	-5437.35354
PM7_Electronic_Energy_ev	-45148.33573
PM7_Dipole_Debye	6.79848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	463.87
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.3697230217993495
OPENEYE_Name	[1-methyl-1-[(8~{S},9~{R})-2-oxo-9-sulfooxy-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] 3-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=C(C)C)OS(=O)(=O)O
Canonical_SMILES	CC(=CC(=O)OC([C@H]1Oc2c([C@H]1OS(=O)(=O)O)c1oc(=O)ccc1cc2)(C)C)C
InChI	1/C19H20O9S/c1-10(2)9-14(21)27-19(3,4)18-17(28-29(22,23)24)15-12(25-18)7-5-11-6-8-13(20)26-16(11)15/h5-9,17-18H,1-4H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H20O9S/c1-10(2)9-14(21)27-19(3,4)18-17(28-29(22,23)24)15-12(25-18)7-5-11-6-8-13(20)26-16(11)15/h5-9,17-18H,1-4H3,(H,22,23,24)/t17-,18+/m1/s1
AuxInfo	1/1/N:15,16,17,18,1,7,2,8,10,11,3,5,9,12,4,6,13,14,19,20,21,22,23,26,25,24,27,28,29/E:(1,2)(3,4)(22,23,24)/F:15,16,17,18,1,7,2,8,10,11,3,5,9,12,4,6,13,14,19,20,21,26,22,23,25,24,27,28,29/E:(1,2)(3,4)(23,24)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;;;s6s9;s5s14;;s12s19;s13;d22d23s26s28;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s26;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.7942,6.9372,0;4.5395,7.604,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;4.3346,8.5828,0;5.4895,7.2919,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;4.9491,5.6464,0;-.0277,1.7997,0;.1877,3.788,0;.8679,1.5134,0;4.224,1.6775,0;-.9142,2.9016,0;3.2538,5.2916,0;1.0742,2.6861,0;.08,2.7939,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;3.3192,7.0932,0;2.8156,2.9976,0;4.293,2.7529,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-1.2094,2.498,0;
Duplicates	ChEBI193363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193363_s0.sdf