CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182589_s0 (97635)

Formula C₁₅H₁₆O₆

MW 292.29

InChIKey UTMLPTPULBHGMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.314

PSA 93.06

MR 72.4093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.29298

PM7_Total_Energy_ev -3830.57265

PM7_Electronic_Energy_ev -26551.09925

PM7_Dipole_Debye 4.79648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 291.53

PM7_COSMO_Volue_cubic_ang 324.67

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.9938182541553697

OPENEYE_Name (2~{R})-5-hydroxy-7-(hydroxymethyl)-2-methyl-2-[(2~{R})-5-oxotetrahydrofuran-2-yl]chroman-4-one

SMILES c1c(cc(c2c1OC(CC2=O)(C3CCC(=O)O3)C)O)CO

Canonical_SMILES OCc1cc2O[C@](C)(CC(=O)c2c(c1)O)[C@H]1CCC(=O)O1

InChI 1/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3

InChI_3D 1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3/t12-,15-/m1/s1

AuxInfo 1/0/N:14,11,10,2,1,9,15,4,6,7,5,12,8,3,13,21,20,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s7;s8;s10;s11;s9s12;s13;s4;d7;d8;s5s13;s8s12;s6;s15;s1;s2;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s20;s21;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.0438,3.891,0;3.4761,-.0036,0;3.9714,4.2645,0;4.6122,3.4949,0;4.0803,2.6463,0;3.4774,1.0034,0;5.2002,.6961,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.198,4.4244,0;2.6052,1.5109,0;3.1064,2.8926,0;.8675,-1.4978,0;-1.735,2.0005,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;4.3867,4.5429,0;3.7375,4.7065,0;5.0056,3.1862,0;4.9606,3.8536,0;4.5293,2.4262,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.1162,1.0693,0;-.6188,1.9369,0;1.3004,-1.748,0;-2.1673,1.7492,0;

Duplicates ChEBI182589_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.sdf

Formula	C₁₅H₁₆O₆
MW	292.29
InChIKey	UTMLPTPULBHGMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.314
PSA	93.06
MR	72.4093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.29298
PM7_Total_Energy_ev	-3830.57265
PM7_Electronic_Energy_ev	-26551.09925
PM7_Dipole_Debye	4.79648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	291.53
PM7_COSMO_Volue_cubic_ang	324.67
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.9938182541553697
OPENEYE_Name	(2~{R})-5-hydroxy-7-(hydroxymethyl)-2-methyl-2-[(2~{R})-5-oxotetrahydrofuran-2-yl]chroman-4-one
SMILES	c1c(cc(c2c1OC(CC2=O)(C3CCC(=O)O3)C)O)CO
Canonical_SMILES	OCc1cc2O[C@](C)(CC(=O)c2c(c1)O)[C@H]1CCC(=O)O1
InChI	1/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3
InChI_3D	1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3/t12-,15-/m1/s1
AuxInfo	1/0/N:14,11,10,2,1,9,15,4,6,7,5,12,8,3,13,21,20,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s7;s8;s10;s11;s9s12;s13;s4;d7;d8;s5s13;s8s12;s6;s15;s1;s2;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s20;s21;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.0438,3.891,0;3.4761,-.0036,0;3.9714,4.2645,0;4.6122,3.4949,0;4.0803,2.6463,0;3.4774,1.0034,0;5.2002,.6961,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.198,4.4244,0;2.6052,1.5109,0;3.1064,2.8926,0;.8675,-1.4978,0;-1.735,2.0005,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;4.3867,4.5429,0;3.7375,4.7065,0;5.0056,3.1862,0;4.9606,3.8536,0;4.5293,2.4262,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.1162,1.0693,0;-.6188,1.9369,0;1.3004,-1.748,0;-2.1673,1.7492,0;
Duplicates	ChEBI182589_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182589_s0.sdf