CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181750 (97178)

Formula C₂₁H₃₈O₁₂

MW 482.52

InChIKey MGQMHWZXSBFPMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.65

logP -2.2398

PSA 195.6

MR 111.506

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.5386

PM7_Total_Energy_ev -6637.20957

PM7_Electronic_Energy_ev -64384.59669

PM7_Dipole_Debye 4.46375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 440.3

PM7_COSMO_Volue_cubic_ang 582.62

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 11.447

PM7_Global_Hardness_ev 5.7235

PM7_Global_Softness_ev 0.1747182667947934

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.430875

PM7_Electrophilicity_ev 2.142679850615882

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 7-methyloctanoate

SMILES C(=O)(CCCCCC(C)C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H38O12/c1-10(2)6-4-3-5-7-13(23)30-9-12-15(25)17(27)19(29)21(32-12)33-20-18(28)16(26)14(24)11(8-22)31-20/h10-12,14-22,24-29H,3-9H2,1-2H3

InChI_3D 1S/C21H38O12/c1-10(2)6-4-3-5-7-13(23)30-9-12-15(25)17(27)19(29)21(32-12)33-20-18(28)16(26)14(24)11(8-22)31-20/h10-12,14-22,24-29H,3-9H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1

AuxInfo 1/0/N:12,13,18,19,17,20,14,15,16,21,8,9,1,4,5,2,3,6,7,10,11,31,22,27,28,25,26,29,30,32,23,24,33/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s1;s8;s9;s14;s17;s18;s19;s12s13s20;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s15;s1s16;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;s29;s30;s31;/rC:6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;12.4237,4.8717,0;13.2326,6.0317,0;7.3258,4.9782,0;-1.4725,3.1448,0;5.0167,3.6867,0;8.3103,5.1538,0;9.2948,5.3294,0;10.2792,5.5049,0;11.2637,5.6805,0;12.2482,5.8561,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;11.9315,4.7839,0;12.916,4.9594,0;12.5115,4.3794,0;13.3204,5.5395,0;13.1448,6.5239,0;13.7249,6.1195,0;7.238,5.4704,0;7.4136,4.486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;8.3981,4.6615,0;8.2225,5.646,0;9.3826,4.8371,0;9.207,5.8216,0;10.367,5.0127,0;10.1914,5.9972,0;11.3515,5.1883,0;11.1759,6.1728,0;12.1604,6.3484,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;

Duplicates ChEBI181750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.sdf

Formula	C₂₁H₃₈O₁₂
MW	482.52
InChIKey	MGQMHWZXSBFPMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.65
logP	-2.2398
PSA	195.6
MR	111.506
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.5386
PM7_Total_Energy_ev	-6637.20957
PM7_Electronic_Energy_ev	-64384.59669
PM7_Dipole_Debye	4.46375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	440.3
PM7_COSMO_Volue_cubic_ang	582.62
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	11.447
PM7_Global_Hardness_ev	5.7235
PM7_Global_Softness_ev	0.1747182667947934
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.430875
PM7_Electrophilicity_ev	2.142679850615882
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 7-methyloctanoate
SMILES	C(=O)(CCCCCC(C)C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H38O12/c1-10(2)6-4-3-5-7-13(23)30-9-12-15(25)17(27)19(29)21(32-12)33-20-18(28)16(26)14(24)11(8-22)31-20/h10-12,14-22,24-29H,3-9H2,1-2H3
InChI_3D	1S/C21H38O12/c1-10(2)6-4-3-5-7-13(23)30-9-12-15(25)17(27)19(29)21(32-12)33-20-18(28)16(26)14(24)11(8-22)31-20/h10-12,14-22,24-29H,3-9H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
AuxInfo	1/0/N:12,13,18,19,17,20,14,15,16,21,8,9,1,4,5,2,3,6,7,10,11,31,22,27,28,25,26,29,30,32,23,24,33/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s1;s8;s9;s14;s17;s18;s19;s12s13s20;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s15;s1s16;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;s29;s30;s31;/rC:6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;12.4237,4.8717,0;13.2326,6.0317,0;7.3258,4.9782,0;-1.4725,3.1448,0;5.0167,3.6867,0;8.3103,5.1538,0;9.2948,5.3294,0;10.2792,5.5049,0;11.2637,5.6805,0;12.2482,5.8561,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;11.9315,4.7839,0;12.916,4.9594,0;12.5115,4.3794,0;13.3204,5.5395,0;13.1448,6.5239,0;13.7249,6.1195,0;7.238,5.4704,0;7.4136,4.486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;8.3981,4.6615,0;8.2225,5.646,0;9.3826,4.8371,0;9.207,5.8216,0;10.367,5.0127,0;10.1914,5.9972,0;11.3515,5.1883,0;11.1759,6.1728,0;12.1604,6.3484,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;
Duplicates	ChEBI181750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181750.sdf