CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190387_s0 (104446)

Formula C₂₀H₂₂O₈

MW 390.39

InChIKey SXFOLUDEBZUEHK-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 0.3701

PSA 136.68

MR 96.019

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.30753

PM7_Total_Energy_ev -5115.05348

PM7_Electronic_Energy_ev -42615.88713

PM7_Dipole_Debye 3.19339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 364.11

PM7_COSMO_Volue_cubic_ang 452.83

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 2.390750942309706

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{R},2~{S})-2-hydroxy-1,2-diphenyl-ethoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(C(c2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](O[C@@H]([C@H](c2ccccc2)O)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H22O8/c21-13(11-7-3-1-4-8-11)17(12-9-5-2-6-10-12)27-20-16(24)14(22)15(23)18(28-20)19(25)26/h1-10,13-18,20-24H,(H,25,26)/f/h25H

InChI_3D 1S/C20H22O8/c21-13(11-7-3-1-4-8-11)17(12-9-5-2-6-10-12)27-20-16(24)14(22)15(23)18(28-20)19(25)26/h1-10,13-18,20-24H,(H,25,26)/t13-,14+,15-,16-,17+,18-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,16,15,17,20,14,13,18,27,25,24,26,21,23,28,22/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,16,15,17,20,14,13,18,27,25,24,26,23,21,28,22/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s14;s15;s16;s17;s11;s12s19;d13;s14s18;s13;s15;s16;s17;s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:-1.9449,5.4696,0;4.643,3.0424,0;-1.1782,6.1116,0;-1.778,4.4836,0;3.8763,2.4004,0;4.4761,4.0284,0;-.235,5.7641,0;-.8348,4.1361,0;2.933,2.7479,0;3.5329,4.3759,0;-.0585,4.7746,0;2.7566,3.7374,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8799,4.4288,0;1.8182,4.0831,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2256,5.3672,0;1.4725,3.1448,0;-2.4141,5.6424,0;5.1122,2.8695,0;-1.2638,6.6042,0;-2.1627,4.1643,0;3.9619,1.9078,0;4.8608,4.3477,0;.1484,6.0851,0;-.7513,3.6431,0;2.5497,2.4269,0;3.4494,4.8689,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.707,3.9597,0;1.9911,4.5523,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.7183,5.4521,0;

Duplicates ChEBI190387_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.sdf

Formula	C₂₀H₂₂O₈
MW	390.39
InChIKey	SXFOLUDEBZUEHK-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	0.3701
PSA	136.68
MR	96.019
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.30753
PM7_Total_Energy_ev	-5115.05348
PM7_Electronic_Energy_ev	-42615.88713
PM7_Dipole_Debye	3.19339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	364.11
PM7_COSMO_Volue_cubic_ang	452.83
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	2.390750942309706
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{R},2~{S})-2-hydroxy-1,2-diphenyl-ethoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(c2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](O[C@@H]([C@H](c2ccccc2)O)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H22O8/c21-13(11-7-3-1-4-8-11)17(12-9-5-2-6-10-12)27-20-16(24)14(22)15(23)18(28-20)19(25)26/h1-10,13-18,20-24H,(H,25,26)/f/h25H
InChI_3D	1S/C20H22O8/c21-13(11-7-3-1-4-8-11)17(12-9-5-2-6-10-12)27-20-16(24)14(22)15(23)18(28-20)19(25)26/h1-10,13-18,20-24H,(H,25,26)/t13-,14+,15-,16-,17+,18-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,16,15,17,20,14,13,18,27,25,24,26,21,23,28,22/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,16,15,17,20,14,13,18,27,25,24,26,23,21,28,22/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s14;s15;s16;s17;s11;s12s19;d13;s14s18;s13;s15;s16;s17;s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:-1.9449,5.4696,0;4.643,3.0424,0;-1.1782,6.1116,0;-1.778,4.4836,0;3.8763,2.4004,0;4.4761,4.0284,0;-.235,5.7641,0;-.8348,4.1361,0;2.933,2.7479,0;3.5329,4.3759,0;-.0585,4.7746,0;2.7566,3.7374,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8799,4.4288,0;1.8182,4.0831,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2256,5.3672,0;1.4725,3.1448,0;-2.4141,5.6424,0;5.1122,2.8695,0;-1.2638,6.6042,0;-2.1627,4.1643,0;3.9619,1.9078,0;4.8608,4.3477,0;.1484,6.0851,0;-.7513,3.6431,0;2.5497,2.4269,0;3.4494,4.8689,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.707,3.9597,0;1.9911,4.5523,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.7183,5.4521,0;
Duplicates	ChEBI190387_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190387_s0.sdf