CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180699 (96486)

Formula C₁₇H₁₆O₇S

MW 364.37

InChIKey IRVFZWAGLKRYHZ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.9053

PSA 107.51

MR 90.6613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.94752

PM7_Total_Energy_ev -4546.38757

PM7_Electronic_Energy_ev -31329.30639

PM7_Dipole_Debye 4.61027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 369.96

PM7_COSMO_Volue_cubic_ang 401.61

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.885779404719128

OPENEYE_Name (4-allyl-2-methoxy-phenyl) 4-sulfooxybenzoate

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2OC)CC=C)OS(=O)(=O)O

Canonical_SMILES C=CCc1ccc(c(c1)OC)OC(=O)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C17H16O7S/c1-3-4-12-5-10-15(16(11-12)22-2)23-17(18)13-6-8-14(9-7-13)24-25(19,20)21/h3,5-11H,1,4H2,2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H16O7S/c1-3-4-12-5-10-15(16(11-12)22-2)23-17(18)13-6-8-14(9-7-13)24-25(19,20)21/h3,5-11H,1,4H2,2H3,(H,19,20,21)

AuxInfo 1/1/N:13,16,14,17,3,1,2,4,5,6,7,9,8,10,11,12,15,18,19,20,21,23,22,24,25/E:(6,7)(8,9)(19,20,21)/F:13,16,14,17,3,1,2,4,5,6,7,9,8,10,11,12,15,18,21,19,20,23,22,24,25/E:(6,7)(8,9)(20,21)/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;d13;s8;;s9s14;d15;;;;s11s15;s12s16;s10;d19d20s21s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.006,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;.006,-3,0;-1.7291,-4.0051,0;;-.8571,-4.5051,0;0,2.0104,0;-.866,-2.5,0;-1.738,-3,0;-1.7121,-7.0089,0;-.8483,-6.5051,0;0,-1,0;-2.6084,-1.5026,0;-.8527,-5.5051,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,-1.5,0;-2.6055,-2.5026,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4398,-4.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,-2.7494,0;-2.1606,-4.2577,0;-1.7099,-7.5089,0;-2.1462,-6.7608,0;-.4142,-6.7532,0;-2.1084,-1.5011,0;-3.1084,-1.504,0;-2.6099,-1.0026,0;-.3527,-5.5029,0;-1.3527,-5.5073,0;-2.1651,4.5104,0;

Duplicates ChEBI180699

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.sdf

Formula	C₁₇H₁₆O₇S
MW	364.37
InChIKey	IRVFZWAGLKRYHZ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.9053
PSA	107.51
MR	90.6613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.94752
PM7_Total_Energy_ev	-4546.38757
PM7_Electronic_Energy_ev	-31329.30639
PM7_Dipole_Debye	4.61027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	369.96
PM7_COSMO_Volue_cubic_ang	401.61
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.885779404719128
OPENEYE_Name	(4-allyl-2-methoxy-phenyl) 4-sulfooxybenzoate
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2OC)CC=C)OS(=O)(=O)O
Canonical_SMILES	C=CCc1ccc(c(c1)OC)OC(=O)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C17H16O7S/c1-3-4-12-5-10-15(16(11-12)22-2)23-17(18)13-6-8-14(9-7-13)24-25(19,20)21/h3,5-11H,1,4H2,2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H16O7S/c1-3-4-12-5-10-15(16(11-12)22-2)23-17(18)13-6-8-14(9-7-13)24-25(19,20)21/h3,5-11H,1,4H2,2H3,(H,19,20,21)
AuxInfo	1/1/N:13,16,14,17,3,1,2,4,5,6,7,9,8,10,11,12,15,18,19,20,21,23,22,24,25/E:(6,7)(8,9)(19,20,21)/F:13,16,14,17,3,1,2,4,5,6,7,9,8,10,11,12,15,18,21,19,20,23,22,24,25/E:(6,7)(8,9)(20,21)/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;d13;s8;;s9s14;d15;;;;s11s15;s12s16;s10;d19d20s21s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.006,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;.006,-3,0;-1.7291,-4.0051,0;;-.8571,-4.5051,0;0,2.0104,0;-.866,-2.5,0;-1.738,-3,0;-1.7121,-7.0089,0;-.8483,-6.5051,0;0,-1,0;-2.6084,-1.5026,0;-.8527,-5.5051,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,-1.5,0;-2.6055,-2.5026,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4398,-4.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,-2.7494,0;-2.1606,-4.2577,0;-1.7099,-7.5089,0;-2.1462,-6.7608,0;-.4142,-6.7532,0;-2.1084,-1.5011,0;-3.1084,-1.504,0;-2.6099,-1.0026,0;-.3527,-5.5029,0;-1.3527,-5.5073,0;-2.1651,4.5104,0;
Duplicates	ChEBI180699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180699.sdf