CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182894_s0 (97819)

Formula C₂₄H₃₈O₁₁

MW 502.56

InChIKey IDPRQTHSAHGSDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.29

logP -1.226

PSA 175.37

MR 121.481

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.40717

PM7_Total_Energy_ev -6708.62138

PM7_Electronic_Energy_ev -65007.11516

PM7_Dipole_Debye 9.05285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 464.42

PM7_COSMO_Volue_cubic_ang 605.8

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.792

PM7_Global_Hardness_ev 4.896

PM7_Global_Softness_ev 0.2042483660130719

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.224

PM7_Electrophilicity_ev 2.444001633986928

OPENEYE_Name (4~{S})-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one

SMILES C1=C(C(C(CC1=O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3

InChI_3D 1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1

AuxInfo 1/0/N:18,21,19,20,5,4,1,6,22,23,7,2,24,3,8,13,10,9,11,12,14,15,16,17,32,33,25,29,28,30,31,26,35,27,34/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;;s2s4;;s9;s9;;s10;s11;s12;s6s8;s7s12;s2;s16;s16;;s13;s17;s5s21;d3;s7s15;s13s14;s9;s10;s12;s17;s22;s23;s11s15;s14s24;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;s33;/rC:.2836,7.1425,0;.621,6.2011,0;.9256,7.9092,0;1.2649,5.0863,0;1.9046,4.3177,0;1.9152,7.7327,0;5.8865,.7095,0;1.6106,6.0246,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;2.2627,6.7895,0;5.3533,-.1384,0;-.5085,4.8644,0;3.3823,5.4445,0;3.7783,7.6645,0;2.4973,3.0337,0;-1.4725,3.1448,0;6.9247,-.9087,0;1.5589,3.3794,0;.5841,8.849,0;5.2413,1.4795,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-1.8182,4.0831,0;7.8226,-1.3488,0;2.5912,.7997,0;1.2132,2.441,0;-.2087,7.2303,0;.7721,5.0014,0;2.3974,4.4026,0;2.4075,7.8205,0;1.9152,8.2327,0;6.2343,1.0687,0;6.2798,.4008,0;2.0421,5.7721,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1766,1.5824,0;-.8904,5.1871,0;-.1265,4.5417,0;-.8312,4.4825,0;2.998,5.1246,0;3.7666,5.7644,0;3.7022,5.0602,0;4.0283,7.2315,0;3.5283,8.0975,0;4.2113,7.9145,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.1448,-.4597,0;6.7046,-1.3576,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-2.311,4.168,0;8.2377,-1.07,0;

Duplicates ChEBI182894_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.sdf

Formula	C₂₄H₃₈O₁₁
MW	502.56
InChIKey	IDPRQTHSAHGSDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.29
logP	-1.226
PSA	175.37
MR	121.481
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.40717
PM7_Total_Energy_ev	-6708.62138
PM7_Electronic_Energy_ev	-65007.11516
PM7_Dipole_Debye	9.05285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	464.42
PM7_COSMO_Volue_cubic_ang	605.8
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.792
PM7_Global_Hardness_ev	4.896
PM7_Global_Softness_ev	0.2042483660130719
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.224
PM7_Electrophilicity_ev	2.444001633986928
OPENEYE_Name	(4~{S})-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3
InChI_3D	1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1
AuxInfo	1/0/N:18,21,19,20,5,4,1,6,22,23,7,2,24,3,8,13,10,9,11,12,14,15,16,17,32,33,25,29,28,30,31,26,35,27,34/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;;s2s4;;s9;s9;;s10;s11;s12;s6s8;s7s12;s2;s16;s16;;s13;s17;s5s21;d3;s7s15;s13s14;s9;s10;s12;s17;s22;s23;s11s15;s14s24;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;s33;/rC:.2836,7.1425,0;.621,6.2011,0;.9256,7.9092,0;1.2649,5.0863,0;1.9046,4.3177,0;1.9152,7.7327,0;5.8865,.7095,0;1.6106,6.0246,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;2.2627,6.7895,0;5.3533,-.1384,0;-.5085,4.8644,0;3.3823,5.4445,0;3.7783,7.6645,0;2.4973,3.0337,0;-1.4725,3.1448,0;6.9247,-.9087,0;1.5589,3.3794,0;.5841,8.849,0;5.2413,1.4795,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-1.8182,4.0831,0;7.8226,-1.3488,0;2.5912,.7997,0;1.2132,2.441,0;-.2087,7.2303,0;.7721,5.0014,0;2.3974,4.4026,0;2.4075,7.8205,0;1.9152,8.2327,0;6.2343,1.0687,0;6.2798,.4008,0;2.0421,5.7721,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1766,1.5824,0;-.8904,5.1871,0;-.1265,4.5417,0;-.8312,4.4825,0;2.998,5.1246,0;3.7666,5.7644,0;3.7022,5.0602,0;4.0283,7.2315,0;3.5283,8.0975,0;4.2113,7.9145,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.1448,-.4597,0;6.7046,-1.3576,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-2.311,4.168,0;8.2377,-1.07,0;
Duplicates	ChEBI182894_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182894_s0.sdf