CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181705_s0_t0 (97151)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey XWGNIHFUPLLNBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.7159

PSA 79.9

MR 70.3906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.32182

PM7_Total_Energy_ev -3560.82529

PM7_Electronic_Energy_ev -25633.81423

PM7_Dipole_Debye 5.85917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 275.33

PM7_COSMO_Volue_cubic_ang 327.07

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.695

PM7_Global_Hardness_ev 4.8475

PM7_Global_Softness_ev 0.20629190304280556

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.211875

PM7_Electrophilicity_ev 2.3710397369778238

OPENEYE_Name (1~{S},4~{S},6~{S},8~{a}~{S})-1-(3-furyl)-4,6-dihydroxy-5,8~{a}-dimethyl-4,6,7,8-tetrahydro-1~{H}-isochromen-3-one

SMILES c1cocc1C2C3(C(=C(C(CC3)O)C)C(C(=O)O2)O)C

Canonical_SMILES O=C1O[C@H](c2cocc2)[C@@]2(C(=C(C)[C@H](CC2)O)[C@@H]1O)C

InChI 1/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3

InChI_3D 1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13+,15-/m0/s1

AuxInfo 1/0/N:14,15,8,1,9,2,3,6,4,12,5,11,10,7,13,20,19,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s8;s4;s5s7;s6s8;s5s9s10;s6;s13;d7;s2s3;s7s10;s11;s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;;1.7374,1.0057,0;.8671,-2.2478,0;2.604,.5067,0;4.3408,-.5059,0;4.6243,3.1355,0;3.4774,1.0034,0;3.2429,-1.2713,0;-.3402,-.9404,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;2.2803,-.8855,0;-.4925,.0863,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;3.0704,-1.7406,0;-.8324,-1.0281,0;

Duplicates ChEBI181705_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	XWGNIHFUPLLNBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.7159
PSA	79.9
MR	70.3906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.32182
PM7_Total_Energy_ev	-3560.82529
PM7_Electronic_Energy_ev	-25633.81423
PM7_Dipole_Debye	5.85917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	275.33
PM7_COSMO_Volue_cubic_ang	327.07
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.695
PM7_Global_Hardness_ev	4.8475
PM7_Global_Softness_ev	0.20629190304280556
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.211875
PM7_Electrophilicity_ev	2.3710397369778238
OPENEYE_Name	(1~{S},4~{S},6~{S},8~{a}~{S})-1-(3-furyl)-4,6-dihydroxy-5,8~{a}-dimethyl-4,6,7,8-tetrahydro-1~{H}-isochromen-3-one
SMILES	c1cocc1C2C3(C(=C(C(CC3)O)C)C(C(=O)O2)O)C
Canonical_SMILES	O=C1O[C@H](c2cocc2)[C@@]2(C(=C(C)[C@H](CC2)O)[C@@H]1O)C
InChI	1/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3
InChI_3D	1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13+,15-/m0/s1
AuxInfo	1/0/N:14,15,8,1,9,2,3,6,4,12,5,11,10,7,13,20,19,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s8;s4;s5s7;s6s8;s5s9s10;s6;s13;d7;s2s3;s7s10;s11;s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;;1.7374,1.0057,0;.8671,-2.2478,0;2.604,.5067,0;4.3408,-.5059,0;4.6243,3.1355,0;3.4774,1.0034,0;3.2429,-1.2713,0;-.3402,-.9404,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;2.2803,-.8855,0;-.4925,.0863,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;3.0704,-1.7406,0;-.8324,-1.0281,0;
Duplicates	ChEBI181705_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t0.sdf