CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193381_s0 (106726)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey AGTFAPWAUGOWQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.9906

PSA 137.43

MR 82.1028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.96788

PM7_Total_Energy_ev -4515.32306

PM7_Electronic_Energy_ev -32206.66489

PM7_Dipole_Debye 1.49854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 308.44

PM7_COSMO_Volue_cubic_ang 354.08

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.401586492322457

OPENEYE_Name 3,5,7-trihydroxy-2-[(1~{S})-1-hydroxy-3-methoxy-4-oxo-cyclohex-2-en-1-yl]chromen-4-one

SMILES c1c2c(c(cc1O)O)c(=O)c(c(o2)C3(C=C(C(=O)CC3)OC)O)O

Canonical_SMILES COC1=C[C@@](O)(CCC1=O)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C16H14O8/c1-23-11-6-16(22,3-2-8(11)18)15-14(21)13(20)12-9(19)4-7(17)5-10(12)24-15/h4-6,17,19,21-22H,2-3H2,1H3

InChI_3D 1S/C16H14O8/c1-23-11-6-16(22,3-2-8(11)18)15-14(21)13(20)12-9(19)4-7(17)5-10(12)24-15/h4-6,17,19,21-22H,2-3H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:16,13,14,2,1,7,5,12,6,4,9,3,8,10,11,15,20,18,21,17,22,23,24,19/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7;s8;d10;s9;s12;s13;s7s11s14;;d8;d12;s4s11;s5;s6;s10;s15;s9s16;s1;s2;s7;s13;s13;s14;s14;s16;s16;s16;s20;s21;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;7.0146,3.7133,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;6.6667,2.7758,0;.8678,2.0138,0;-.4327,-.2506,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;6.5458,3.8872,0;7.4833,3.5393,0;7.1885,4.1821,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;

Duplicates ChEBI193381_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	AGTFAPWAUGOWQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.9906
PSA	137.43
MR	82.1028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.96788
PM7_Total_Energy_ev	-4515.32306
PM7_Electronic_Energy_ev	-32206.66489
PM7_Dipole_Debye	1.49854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	308.44
PM7_COSMO_Volue_cubic_ang	354.08
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.401586492322457
OPENEYE_Name	3,5,7-trihydroxy-2-[(1~{S})-1-hydroxy-3-methoxy-4-oxo-cyclohex-2-en-1-yl]chromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)c(c(o2)C3(C=C(C(=O)CC3)OC)O)O
Canonical_SMILES	COC1=C[C@@](O)(CCC1=O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C16H14O8/c1-23-11-6-16(22,3-2-8(11)18)15-14(21)13(20)12-9(19)4-7(17)5-10(12)24-15/h4-6,17,19,21-22H,2-3H2,1H3
InChI_3D	1S/C16H14O8/c1-23-11-6-16(22,3-2-8(11)18)15-14(21)13(20)12-9(19)4-7(17)5-10(12)24-15/h4-6,17,19,21-22H,2-3H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:16,13,14,2,1,7,5,12,6,4,9,3,8,10,11,15,20,18,21,17,22,23,24,19/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7;s8;d10;s9;s12;s13;s7s11s14;;d8;d12;s4s11;s5;s6;s10;s15;s9s16;s1;s2;s7;s13;s13;s14;s14;s16;s16;s16;s20;s21;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;7.0146,3.7133,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;6.6667,2.7758,0;.8678,2.0138,0;-.4327,-.2506,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;6.5458,3.8872,0;7.4833,3.5393,0;7.1885,4.1821,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;
Duplicates	ChEBI193381_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193381_s0.sdf