CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191534_s0 (105325)

Formula C₂₂H₂₄O₁₂

MW 480.42

InChIKey DVKQFBNYDILOTK-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.51

logP -0.1208

PSA 189.28

MR 113.278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.47978

PM7_Total_Energy_ev -6568.88969

PM7_Electronic_Energy_ev -60989.21281

PM7_Dipole_Debye 0.61738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 397.21

PM7_COSMO_Volue_cubic_ang 529.77

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.001922350472193

OPENEYE_Name 2-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(7-acetyl-8-hydroxy-3-methoxy-6-methyl-1-naphthyl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-2-oxo-acetic acid

SMILES c1c2cc(cc(c2c(c(c1C)C(=O)C)O)OC3C(C(C(C(O3)COC(=O)C(=O)O)O)O)O)OC

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C

InChI 1/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)/t13-,16-,18+,19+,22-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,22,7,11,4,8,9,17,6,5,15,10,14,16,12,13,18,23,30,27,29,31,24,28,25,33,34,32,26/E:(28,29)/F:19,20,21,1,2,3,22,7,11,4,8,9,17,6,5,15,10,14,16,12,13,18,23,30,27,29,31,28,24,25,33,34,32,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;s12;;s14;s14;s15;s16;s7;s11;;s17;d11;d12;d13;s17s18;s10;s12;s14;s15;s16;s9s18;s8s21;s13s22;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:4.626,4.7907,0;4.9194,3.0824,0;3.5796,1.9649,0;4.2731,3.8491,0;3.2822,3.677,0;2.9871,5.3889,0;3.9782,5.5597,0;4.5705,2.1371,0;2.9378,2.7381,0;2.644,4.449,0;1.8654,6.7321,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-1.4725,3.1448,0;.8802,6.5608,0;-2.5096,5.9598,0;-3.4435,3.4843,0;0,2.0104,0;1.6585,4.2794,0;-4.1349,5.361,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;5.2105,1.3688,0;-1.8182,4.0831,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.8514,6.6705,0;4.7908,6.3276,0;4.4925,6.9688,0;2.6791,7.4989,0;1.7403,7.8431,0;2.3818,8.1404,0;6.281,1.0462,0;6.1109,2.0316,0;6.6887,1.624,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.4855,3.8103,0;-4.3078,5.8302,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI191534_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.sdf

Formula	C₂₂H₂₄O₁₂
MW	480.42
InChIKey	DVKQFBNYDILOTK-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.51
logP	-0.1208
PSA	189.28
MR	113.278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.47978
PM7_Total_Energy_ev	-6568.88969
PM7_Electronic_Energy_ev	-60989.21281
PM7_Dipole_Debye	0.61738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	397.21
PM7_COSMO_Volue_cubic_ang	529.77
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.001922350472193
OPENEYE_Name	2-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(7-acetyl-8-hydroxy-3-methoxy-6-methyl-1-naphthyl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-2-oxo-acetic acid
SMILES	c1c2cc(cc(c2c(c(c1C)C(=O)C)O)OC3C(C(C(C(O3)COC(=O)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C
InChI	1/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)/t13-,16-,18+,19+,22-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,22,7,11,4,8,9,17,6,5,15,10,14,16,12,13,18,23,30,27,29,31,24,28,25,33,34,32,26/E:(28,29)/F:19,20,21,1,2,3,22,7,11,4,8,9,17,6,5,15,10,14,16,12,13,18,23,30,27,29,31,28,24,25,33,34,32,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;s12;;s14;s14;s15;s16;s7;s11;;s17;d11;d12;d13;s17s18;s10;s12;s14;s15;s16;s9s18;s8s21;s13s22;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:4.626,4.7907,0;4.9194,3.0824,0;3.5796,1.9649,0;4.2731,3.8491,0;3.2822,3.677,0;2.9871,5.3889,0;3.9782,5.5597,0;4.5705,2.1371,0;2.9378,2.7381,0;2.644,4.449,0;1.8654,6.7321,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-1.4725,3.1448,0;.8802,6.5608,0;-2.5096,5.9598,0;-3.4435,3.4843,0;0,2.0104,0;1.6585,4.2794,0;-4.1349,5.361,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;5.2105,1.3688,0;-1.8182,4.0831,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.8514,6.6705,0;4.7908,6.3276,0;4.4925,6.9688,0;2.6791,7.4989,0;1.7403,7.8431,0;2.3818,8.1404,0;6.281,1.0462,0;6.1109,2.0316,0;6.6887,1.624,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.4855,3.8103,0;-4.3078,5.8302,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI191534_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191534_s0.sdf