CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8832 (3953)

Formula C₁₆H₂₄O₇

MW 328.36

InChIKey KLLYDTMVSVIJEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP -0.4702

PSA 119.61

MR 81.3972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.42897

PM7_Total_Energy_ev -4356.3799

PM7_Electronic_Energy_ev -32025.47069

PM7_Dipole_Debye 1.80093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 347.45

PM7_COSMO_Volue_cubic_ang 392.2

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.192420117854389

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3

InChI_3D 1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:12,15,13,1,2,3,4,14,16,5,6,10,8,7,9,11,22,18,20,19,21,23,17/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;s13;s12s15;s10s11;s6;s7;s8;s9;s14;s11s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:-2.0228,3.7745,0;-1.423,5.4025,0;-2.966,4.122,0;-2.3662,5.75,0;-1.2561,4.4165,0;-3.1425,5.1115,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-.3178,4.0708,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI8832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.sdf

Formula	C₁₆H₂₄O₇
MW	328.36
InChIKey	KLLYDTMVSVIJEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	-0.4702
PSA	119.61
MR	81.3972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.42897
PM7_Total_Energy_ev	-4356.3799
PM7_Electronic_Energy_ev	-32025.47069
PM7_Dipole_Debye	1.80093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	347.45
PM7_COSMO_Volue_cubic_ang	392.2
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.192420117854389
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3
InChI_3D	1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:12,15,13,1,2,3,4,14,16,5,6,10,8,7,9,11,22,18,20,19,21,23,17/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;s13;s12s15;s10s11;s6;s7;s8;s9;s14;s11s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:-2.0228,3.7745,0;-1.423,5.4025,0;-2.966,4.122,0;-2.3662,5.75,0;-1.2561,4.4165,0;-3.1425,5.1115,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-.3178,4.0708,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI8832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8832.sdf