CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9075 (4086)

Formula C₁₆H₂₂O₁₀

MW 374.34

InChIKey PUEUIRDVQIKCCG-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -1.8649

PSA 162.98

MR 83.724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.72711

PM7_Total_Energy_ev -5214.08903

PM7_Electronic_Energy_ev -40270.00092

PM7_Dipole_Debye 2.43867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 354.13

PM7_COSMO_Volue_cubic_ang 418.99

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.816421138877509

OPENEYE_Name (2~{S},3~{R},4~{S})-4-(2-oxoethyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylic acid

SMILES C1=C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)C=C)CC=O)C(=O)O

Canonical_SMILES O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

AuxInfo 1/1/N:3,4,15,5,16,1,8,7,2,12,10,9,11,6,13,14,17,25,23,22,24,18,21,19,20,26/E:(22,23)/F:3,4,15,5,16,1,8,7,2,12,10,9,11,6,13,14,17,25,23,22,24,21,18,19,20,26/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s2;s4s7;;s9;s9;s10;s8;s11;s5s7;s12;d5;d6;s1s13;s12s14;s6;s9;s10;s11;s16;s13s14;s1;s3;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;1.7656,-2.1083,0;-1.7328,-.0038,0;;.8675,.4975,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;1.1236,-1.3417,0;3.6396,2.441,0;1.4227,-3.0477,0;-2.5995,.495,0;0,2.0104,0;2.4264,2.8717,0;-1.7313,-1.0038,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;3.9854,1.5027,0;1.2132,2.441,0;-1.3012,1.7514,0;3.7257,.1194,0;3.0618,-.4366,0;2.7627,1.2694,0;2.2581,-2.022,0;-.321,-.3833,0;1.0376,.0273,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.1088,2.6139,0;3.1705,2.2682,0;-2.164,-1.2544,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;4.4781,1.4178,0;

Duplicates ChEBI9075

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.sdf

Formula	C₁₆H₂₂O₁₀
MW	374.34
InChIKey	PUEUIRDVQIKCCG-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-1.8649
PSA	162.98
MR	83.724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.72711
PM7_Total_Energy_ev	-5214.08903
PM7_Electronic_Energy_ev	-40270.00092
PM7_Dipole_Debye	2.43867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	354.13
PM7_COSMO_Volue_cubic_ang	418.99
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.816421138877509
OPENEYE_Name	(2~{S},3~{R},4~{S})-4-(2-oxoethyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylic acid
SMILES	C1=C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)C=C)CC=O)C(=O)O
Canonical_SMILES	O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
AuxInfo	1/1/N:3,4,15,5,16,1,8,7,2,12,10,9,11,6,13,14,17,25,23,22,24,18,21,19,20,26/E:(22,23)/F:3,4,15,5,16,1,8,7,2,12,10,9,11,6,13,14,17,25,23,22,24,21,18,19,20,26/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s2;s4s7;;s9;s9;s10;s8;s11;s5s7;s12;d5;d6;s1s13;s12s14;s6;s9;s10;s11;s16;s13s14;s1;s3;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;1.7656,-2.1083,0;-1.7328,-.0038,0;;.8675,.4975,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;1.1236,-1.3417,0;3.6396,2.441,0;1.4227,-3.0477,0;-2.5995,.495,0;0,2.0104,0;2.4264,2.8717,0;-1.7313,-1.0038,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;3.9854,1.5027,0;1.2132,2.441,0;-1.3012,1.7514,0;3.7257,.1194,0;3.0618,-.4366,0;2.7627,1.2694,0;2.2581,-2.022,0;-.321,-.3833,0;1.0376,.0273,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.1088,2.6139,0;3.1705,2.2682,0;-2.164,-1.2544,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;4.4781,1.4178,0;
Duplicates	ChEBI9075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9075.sdf