CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188849 (103130)

Formula C₁₈H₂₆O₈

MW 370.4

InChIKey BRBSZFBUFZWHCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 1.8434

PSA 105.2

MR 91.192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.87975

PM7_Total_Energy_ev -4925.36174

PM7_Electronic_Energy_ev -40644.43757

PM7_Dipole_Debye 5.60747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.439

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 385.22

PM7_COSMO_Volue_cubic_ang 458.54

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 10.439

PM7_Energy_Gap_ev 10.014

PM7_Global_Hardness_ev 5.007

PM7_Global_Softness_ev 0.19972039145196724

PM7_Chemical_Potential_ev -5.432

PM7_Electronigativity_ev 5.432

PM7_Back_Donation_Energy_ev -1.25175

PM7_Electrophilicity_ev 2.946537247853006

OPENEYE_Name [(1~{S})-1-[(1~{S},2~{R})-1,2-diacetoxy-2-[(2~{S})-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentyl] acetate

SMILES C1=CCC(OC1=O)C(C(C(CCCC)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CCCC[C@@H]([C@@H]([C@@H]([C@@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3

InChI_3D 1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15-,17-,18+/m0/s1

AuxInfo 1/0/N:12,10,11,9,13,14,2,15,7,1,5,6,4,17,8,3,18,16,21,22,20,19,25,26,24,23/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s7;s4;s5;s6;;s12;s13;s14;s8;s15;s16s17;d3;d4;d5;d6;s3s8;s4s16;s5s17;s6s18;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.1794,3.4389,0;3.8708,5.3155,0;.1113,3.7891,0;.8675,.4975,0;.8675,1.5027,0;4.1177,3.0931,0;4.8092,4.9698,0;-.827,4.1348,0;-1.5894,6.4043,0;-.6511,6.0586,0;.2872,5.7129,0;1.2256,5.3672,0;1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;-1.735,2.0001,0;3.0096,4.4243,0;3.7011,6.301,0;.2811,2.8036,0;0,2.0104,0;2.4108,2.7991,0;3.1023,4.6758,0;.8799,4.4288,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.2906,3.5623,0;3.9449,2.624,0;4.5869,2.9203,0;4.982,5.439,0;4.6363,4.5006,0;5.2783,4.797,0;-.6542,4.604,0;-.9999,3.6656,0;-1.2962,4.3077,0;-1.4166,6.8735,0;-1.7623,5.9352,0;-2.0586,6.5772,0;-.4782,6.5278,0;-.8239,5.5894,0;.4601,6.1821,0;.1144,5.2437,0;1.3984,5.8364,0;1.0527,4.898,0;1.0033,3.3177,0;2.3368,5.4906,0;2.2874,3.9103,0;

Duplicates ChEBI188849

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.sdf

Formula	C₁₈H₂₆O₈
MW	370.4
InChIKey	BRBSZFBUFZWHCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	1.8434
PSA	105.2
MR	91.192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.87975
PM7_Total_Energy_ev	-4925.36174
PM7_Electronic_Energy_ev	-40644.43757
PM7_Dipole_Debye	5.60747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.439
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	385.22
PM7_COSMO_Volue_cubic_ang	458.54
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	10.439
PM7_Energy_Gap_ev	10.014
PM7_Global_Hardness_ev	5.007
PM7_Global_Softness_ev	0.19972039145196724
PM7_Chemical_Potential_ev	-5.432
PM7_Electronigativity_ev	5.432
PM7_Back_Donation_Energy_ev	-1.25175
PM7_Electrophilicity_ev	2.946537247853006
OPENEYE_Name	[(1~{S})-1-[(1~{S},2~{R})-1,2-diacetoxy-2-[(2~{S})-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentyl] acetate
SMILES	C1=CCC(OC1=O)C(C(C(CCCC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CCCC[C@@H]([C@@H]([C@@H]([C@@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3
InChI_3D	1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15-,17-,18+/m0/s1
AuxInfo	1/0/N:12,10,11,9,13,14,2,15,7,1,5,6,4,17,8,3,18,16,21,22,20,19,25,26,24,23/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s7;s4;s5;s6;;s12;s13;s14;s8;s15;s16s17;d3;d4;d5;d6;s3s8;s4s16;s5s17;s6s18;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.1794,3.4389,0;3.8708,5.3155,0;.1113,3.7891,0;.8675,.4975,0;.8675,1.5027,0;4.1177,3.0931,0;4.8092,4.9698,0;-.827,4.1348,0;-1.5894,6.4043,0;-.6511,6.0586,0;.2872,5.7129,0;1.2256,5.3672,0;1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;-1.735,2.0001,0;3.0096,4.4243,0;3.7011,6.301,0;.2811,2.8036,0;0,2.0104,0;2.4108,2.7991,0;3.1023,4.6758,0;.8799,4.4288,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.2906,3.5623,0;3.9449,2.624,0;4.5869,2.9203,0;4.982,5.439,0;4.6363,4.5006,0;5.2783,4.797,0;-.6542,4.604,0;-.9999,3.6656,0;-1.2962,4.3077,0;-1.4166,6.8735,0;-1.7623,5.9352,0;-2.0586,6.5772,0;-.4782,6.5278,0;-.8239,5.5894,0;.4601,6.1821,0;.1144,5.2437,0;1.3984,5.8364,0;1.0527,4.898,0;1.0033,3.3177,0;2.3368,5.4906,0;2.2874,3.9103,0;
Duplicates	ChEBI188849
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188849.sdf