CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181241_s0 (96867)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey NOFGKTVEZONBCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.3945

PSA 118.22

MR 94.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.10368

PM7_Total_Energy_ev -4402.67216

PM7_Electronic_Energy_ev -34472.52516

PM7_Dipole_Debye 3.24476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 332.94

PM7_COSMO_Volue_cubic_ang 419.85

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.521509827479975

OPENEYE_Name (6~{S})-1,7-bis(3,4-dihydroxyphenyl)-6-hydroxy-heptan-3-one

SMILES c1cc(c(cc1CCC(=O)CCC(Cc2ccc(c(c2)O)O)O)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)CC[C@@H](Cc1ccc(c(c1)O)O)O

InChI 1/C19H22O6/c20-14(4-1-12-2-7-16(22)18(24)10-12)5-6-15(21)9-13-3-8-17(23)19(25)11-13/h2-3,7-8,10-11,15,21-25H,1,4-6,9H2

InChI_3D 1S/C19H22O6/c20-14(4-1-12-2-7-16(22)18(24)10-12)5-6-15(21)9-13-3-8-17(23)19(25)11-13/h2-3,7-8,10-11,15,21-25H,1,4-6,9H2/t15-/m0/s1

AuxInfo 1/0/N:14,1,2,16,17,18,3,4,15,5,6,7,8,13,19,9,10,11,12,20,25,21,22,23,24/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s13;s17;s15s18;d13;s9;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;7.8,2.4875,0;-.8675,.4975,0;8.6646,2.99,0;.8675,1.5027,0;8.6677,.9848,0;.8675,.4975,0;7.7971,1.4874,0;-.8675,1.5027,0;9.5352,2.4874,0;0,2.0104,0;9.5411,1.4823,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.9304,.9887,0;2.5981,-.505,0;4.3301,-.5075,0;5.1969,-.0088,0;6.0636,.49,0;3.4619,-2.0063,0;-1.735,2.0001,0;10.3997,2.99,0;0,3.0104,0;10.4071,.9823,0;6.5624,-.3768,0;0,-.5,0;7.367,2.7375,0;-1.3001,.2469,0;8.6639,3.49,0;1.3012,1.7514,0;8.6662,.4849,0;1.9834,.4289,0;1.4822,-.4364,0;7.1798,.5553,0;6.681,1.4221,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;4.9475,.4246,0;5.4463,-.4422,0;5.8143,.9233,0;-2.1673,1.7489,0;10.3982,3.49,0;-.433,3.2604,0;10.8401,1.2323,0;7.0624,-.3775,0;

Duplicates ChEBI181241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	NOFGKTVEZONBCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.3945
PSA	118.22
MR	94.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.10368
PM7_Total_Energy_ev	-4402.67216
PM7_Electronic_Energy_ev	-34472.52516
PM7_Dipole_Debye	3.24476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	332.94
PM7_COSMO_Volue_cubic_ang	419.85
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.521509827479975
OPENEYE_Name	(6~{S})-1,7-bis(3,4-dihydroxyphenyl)-6-hydroxy-heptan-3-one
SMILES	c1cc(c(cc1CCC(=O)CCC(Cc2ccc(c(c2)O)O)O)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)CC[C@@H](Cc1ccc(c(c1)O)O)O
InChI	1/C19H22O6/c20-14(4-1-12-2-7-16(22)18(24)10-12)5-6-15(21)9-13-3-8-17(23)19(25)11-13/h2-3,7-8,10-11,15,21-25H,1,4-6,9H2
InChI_3D	1S/C19H22O6/c20-14(4-1-12-2-7-16(22)18(24)10-12)5-6-15(21)9-13-3-8-17(23)19(25)11-13/h2-3,7-8,10-11,15,21-25H,1,4-6,9H2/t15-/m0/s1
AuxInfo	1/0/N:14,1,2,16,17,18,3,4,15,5,6,7,8,13,19,9,10,11,12,20,25,21,22,23,24/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s13;s17;s15s18;d13;s9;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;7.8,2.4875,0;-.8675,.4975,0;8.6646,2.99,0;.8675,1.5027,0;8.6677,.9848,0;.8675,.4975,0;7.7971,1.4874,0;-.8675,1.5027,0;9.5352,2.4874,0;0,2.0104,0;9.5411,1.4823,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.9304,.9887,0;2.5981,-.505,0;4.3301,-.5075,0;5.1969,-.0088,0;6.0636,.49,0;3.4619,-2.0063,0;-1.735,2.0001,0;10.3997,2.99,0;0,3.0104,0;10.4071,.9823,0;6.5624,-.3768,0;0,-.5,0;7.367,2.7375,0;-1.3001,.2469,0;8.6639,3.49,0;1.3012,1.7514,0;8.6662,.4849,0;1.9834,.4289,0;1.4822,-.4364,0;7.1798,.5553,0;6.681,1.4221,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;4.9475,.4246,0;5.4463,-.4422,0;5.8143,.9233,0;-2.1673,1.7489,0;10.3982,3.49,0;-.433,3.2604,0;10.8401,1.2323,0;7.0624,-.3775,0;
Duplicates	ChEBI181241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181241_s0.sdf