CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184316 (99054)

Formula C₂₁H₁₄O₁₇S

MW 570.39

InChIKey NEGPRFMLWDOVEL-GEGNUNMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 17

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.59

logP 2.0248

PSA 303.49

MR 122.584

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.61997

PM7_Total_Energy_ev -7963.93818

PM7_Electronic_Energy_ev -64054.99023

PM7_Dipole_Debye 3.88126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 486.04

PM7_COSMO_Volue_cubic_ang 552.37

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.7658345611383957

OPENEYE_Name 3-[3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-4,5-dihydroxy-benzoyl]oxy-2,4,5-trihydroxy-benzoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3c(c(cc(c3O)O)C(=O)O)O

Canonical_SMILES Oc1cc(cc(c1O)OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)C(=O)Oc1c(O)c(O)cc(c1O)C(=O)O

InChI 1/C21H14O17S/c22-9-1-7(21(32)37-18-14(26)8(19(29)30)5-10(23)16(18)28)4-13(15(9)27)36-20(31)6-2-11(24)17(12(25)3-6)38-39(33,34)35/h1-5,22-28H,(H,29,30)(H,33,34,35)/f/h29,33H

InChI_3D 1S/C21H14O17S/c22-9-1-7(21(32)37-18-14(26)8(19(29)30)5-10(23)16(18)28)4-13(15(9)27)36-20(31)6-2-11(24)17(12(25)3-6)38-39(33,34)35/h1-5,22-28H,(H,29,30)(H,33,34,35)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8,9,12,10,11,13,14,15,16,18,17,21,19,20,27,30,28,29,31,32,33,24,34,22,23,25,26,35,36,37,38,39/E:(2,3)(11,12)(24,25)(29,30)(33,34,35)/F:3,1,2,4,5,6,7,8,9,12,10,11,13,14,15,16,18,17,21,19,20,27,30,28,29,31,32,33,34,24,22,23,35,25,26,36,37,38,39/E:(2,3)(11,12)(24,25)(34,35)/CRV:39.6/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s4;d5;s3;s1;d2;s5;d4;s8;d9s13;d12;d14s16;d10s11;s6;s7;s8;d19;d20;d21;;;s9;s10;s11;s12;s14;s15;s16;s21;;s13s19;s17s20;s18;d25d26s35s38;s1;s2;s3;s4;s5;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-4.5051,0;1.738,-3,0;6.0816,-5.4924,0;;1.7381,-4.0001,0;5.2185,-5.9975,0;.003,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;6.0816,-4.4924,0;.866,-2.5,0;4.3465,-5.4975,0;-.0059,-3,0;5.2096,-3.9924,0;4.3376,-4.4924,0;0,2.0104,0;0,-1,0;2.6056,-4.4975,0;5.2229,-6.9975,0;-.866,-1.5,0;2.6085,-5.4975,0;4.3591,-7.5013,0;-1.366,2.6444,0;-.366,4.3764,0;-.8601,-4.5102,0;-2.3856,2.3732,0;1.735,2.0001,0;6.9469,-3.9911,0;3.4835,-6.0026,0;-.8734,-2.5026,0;5.2096,-2.9924,0;6.0911,-7.4937,0;-1.7321,4.0104,0;.866,-1.5,0;3.4701,-3.9949,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-5.0051,0;2.1707,-2.7494,0;6.5154,-5.7412,0;-.8571,-5.0102,0;-2.8179,2.1219,0;1.7365,2.5001,0;6.9461,-3.4911,0;3.4864,-6.5026,0;-1.3057,-2.7538,0;4.7766,-2.7424,0;6.0933,-7.9937,0;-2.1651,3.7604,0;

Duplicates ChEBI184316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.sdf

Formula	C₂₁H₁₄O₁₇S
MW	570.39
InChIKey	NEGPRFMLWDOVEL-GEGNUNMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	17
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.59
logP	2.0248
PSA	303.49
MR	122.584
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.61997
PM7_Total_Energy_ev	-7963.93818
PM7_Electronic_Energy_ev	-64054.99023
PM7_Dipole_Debye	3.88126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	486.04
PM7_COSMO_Volue_cubic_ang	552.37
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.7658345611383957
OPENEYE_Name	3-[3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-4,5-dihydroxy-benzoyl]oxy-2,4,5-trihydroxy-benzoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3c(c(cc(c3O)O)C(=O)O)O
Canonical_SMILES	Oc1cc(cc(c1O)OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)C(=O)Oc1c(O)c(O)cc(c1O)C(=O)O
InChI	1/C21H14O17S/c22-9-1-7(21(32)37-18-14(26)8(19(29)30)5-10(23)16(18)28)4-13(15(9)27)36-20(31)6-2-11(24)17(12(25)3-6)38-39(33,34)35/h1-5,22-28H,(H,29,30)(H,33,34,35)/f/h29,33H
InChI_3D	1S/C21H14O17S/c22-9-1-7(21(32)37-18-14(26)8(19(29)30)5-10(23)16(18)28)4-13(15(9)27)36-20(31)6-2-11(24)17(12(25)3-6)38-39(33,34)35/h1-5,22-28H,(H,29,30)(H,33,34,35)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8,9,12,10,11,13,14,15,16,18,17,21,19,20,27,30,28,29,31,32,33,24,34,22,23,25,26,35,36,37,38,39/E:(2,3)(11,12)(24,25)(29,30)(33,34,35)/F:3,1,2,4,5,6,7,8,9,12,10,11,13,14,15,16,18,17,21,19,20,27,30,28,29,31,32,33,34,24,22,23,35,25,26,36,37,38,39/E:(2,3)(11,12)(24,25)(34,35)/CRV:39.6/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s4;d5;s3;s1;d2;s5;d4;s8;d9s13;d12;d14s16;d10s11;s6;s7;s8;d19;d20;d21;;;s9;s10;s11;s12;s14;s15;s16;s21;;s13s19;s17s20;s18;d25d26s35s38;s1;s2;s3;s4;s5;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-4.5051,0;1.738,-3,0;6.0816,-5.4924,0;;1.7381,-4.0001,0;5.2185,-5.9975,0;.003,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;6.0816,-4.4924,0;.866,-2.5,0;4.3465,-5.4975,0;-.0059,-3,0;5.2096,-3.9924,0;4.3376,-4.4924,0;0,2.0104,0;0,-1,0;2.6056,-4.4975,0;5.2229,-6.9975,0;-.866,-1.5,0;2.6085,-5.4975,0;4.3591,-7.5013,0;-1.366,2.6444,0;-.366,4.3764,0;-.8601,-4.5102,0;-2.3856,2.3732,0;1.735,2.0001,0;6.9469,-3.9911,0;3.4835,-6.0026,0;-.8734,-2.5026,0;5.2096,-2.9924,0;6.0911,-7.4937,0;-1.7321,4.0104,0;.866,-1.5,0;3.4701,-3.9949,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-5.0051,0;2.1707,-2.7494,0;6.5154,-5.7412,0;-.8571,-5.0102,0;-2.8179,2.1219,0;1.7365,2.5001,0;6.9461,-3.4911,0;3.4864,-6.5026,0;-1.3057,-2.7538,0;4.7766,-2.7424,0;6.0933,-7.9937,0;-2.1651,3.7604,0;
Duplicates	ChEBI184316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184316.sdf