CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189372_s0 (103614)

Formula C₁₅H₂₆O₆

MW 302.37

InChIKey QECCQGLIYMMHCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.629

PSA 65.28

MR 74.127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.92519

PM7_Total_Energy_ev -3960.33883

PM7_Electronic_Energy_ev -28705.63147

PM7_Dipole_Debye 1.72679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 1.32

PM7_COSMO_Area_square_ang 345.3

PM7_COSMO_Volue_cubic_ang 400.4

PM7_Electron_Affinity_ev -1.32

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 11.315

PM7_Global_Hardness_ev 5.6575

PM7_Global_Softness_ev 0.17675651789659744

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.414375

PM7_Electrophilicity_ev 1.6627402783915157

OPENEYE_Name (2~{S})-2-[2,2-bis[[(2~{S})-oxiran-2-yl]methoxymethyl]butoxymethyl]oxirane

SMILES C1C(O1)COCC(CC)(COCC2CO2)COCC3CO3

Canonical_SMILES CCC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1

InChI 1/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3

InChI_3D 1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3/t12-,13-,14-/m1/s1

AuxInfo 1/0/N:7,11,8,9,10,1,2,3,12,13,14,4,5,6,15,19,20,21,16,17,18/E:(3,4,5)(6,7,8)(9,10,11)(12,13,14)(16,17,18)(19,20,21)/rA:47cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s6;s7;;;;s11s12s13s14;s1s4;s2s5;s3s6;s8s12;s9s13;s10s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;9.5195,2.7307,0;3.3944,6.1251,0;1,0,0;8.5195,2.7307,0;3.3944,5.1251,0;5.4424,-.5145,0;1.9399,.3413,0;7.5796,2.3894,0;3.7357,4.1852,0;5.1011,.4254,0;3.8198,1.024,0;5.6997,1.7067,0;4.4184,2.3053,0;4.7598,1.3654,0;.5,.8682,0;9.0195,1.8625,0;4.2626,5.6251,0;2.8799,.6827,0;6.6396,2.048,0;4.0771,3.2452,0;-.0866,-.4924,0;-.47,.1707,0;9.6062,3.2232,0;9.9895,2.5601,0;2.902,6.2118,0;3.5651,6.5951,0;1.0866,-.4924,0;8.4329,3.2232,0;2.902,5.0385,0;5.9124,-.3438,0;4.9725,-.6852,0;5.6131,-.9845,0;2.1106,-.1286,0;1.7693,.8113,0;7.7502,1.9194,0;7.4089,2.8594,0;4.2057,4.3559,0;3.2658,4.0145,0;4.6311,.2548,0;5.5711,.5961,0;3.9905,.5541,0;3.6491,1.494,0;5.529,2.1767,0;5.8704,1.2367,0;3.9484,2.1346,0;4.8884,2.476,0;

Duplicates ChEBI189372_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.sdf

Formula	C₁₅H₂₆O₆
MW	302.37
InChIKey	QECCQGLIYMMHCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.629
PSA	65.28
MR	74.127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.92519
PM7_Total_Energy_ev	-3960.33883
PM7_Electronic_Energy_ev	-28705.63147
PM7_Dipole_Debye	1.72679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	1.32
PM7_COSMO_Area_square_ang	345.3
PM7_COSMO_Volue_cubic_ang	400.4
PM7_Electron_Affinity_ev	-1.32
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	11.315
PM7_Global_Hardness_ev	5.6575
PM7_Global_Softness_ev	0.17675651789659744
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.414375
PM7_Electrophilicity_ev	1.6627402783915157
OPENEYE_Name	(2~{S})-2-[2,2-bis[[(2~{S})-oxiran-2-yl]methoxymethyl]butoxymethyl]oxirane
SMILES	C1C(O1)COCC(CC)(COCC2CO2)COCC3CO3
Canonical_SMILES	CCC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1
InChI	1/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3
InChI_3D	1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3/t12-,13-,14-/m1/s1
AuxInfo	1/0/N:7,11,8,9,10,1,2,3,12,13,14,4,5,6,15,19,20,21,16,17,18/E:(3,4,5)(6,7,8)(9,10,11)(12,13,14)(16,17,18)(19,20,21)/rA:47cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s6;s7;;;;s11s12s13s14;s1s4;s2s5;s3s6;s8s12;s9s13;s10s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;9.5195,2.7307,0;3.3944,6.1251,0;1,0,0;8.5195,2.7307,0;3.3944,5.1251,0;5.4424,-.5145,0;1.9399,.3413,0;7.5796,2.3894,0;3.7357,4.1852,0;5.1011,.4254,0;3.8198,1.024,0;5.6997,1.7067,0;4.4184,2.3053,0;4.7598,1.3654,0;.5,.8682,0;9.0195,1.8625,0;4.2626,5.6251,0;2.8799,.6827,0;6.6396,2.048,0;4.0771,3.2452,0;-.0866,-.4924,0;-.47,.1707,0;9.6062,3.2232,0;9.9895,2.5601,0;2.902,6.2118,0;3.5651,6.5951,0;1.0866,-.4924,0;8.4329,3.2232,0;2.902,5.0385,0;5.9124,-.3438,0;4.9725,-.6852,0;5.6131,-.9845,0;2.1106,-.1286,0;1.7693,.8113,0;7.7502,1.9194,0;7.4089,2.8594,0;4.2057,4.3559,0;3.2658,4.0145,0;4.6311,.2548,0;5.5711,.5961,0;3.9905,.5541,0;3.6491,1.494,0;5.529,2.1767,0;5.8704,1.2367,0;3.9484,2.1346,0;4.8884,2.476,0;
Duplicates	ChEBI189372_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189372_s0.sdf