CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181293 (96898)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey WKNXOKHAEDTQCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.8636

PSA 64.99

MR 80.0675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.96812

PM7_Total_Energy_ev -3779.68134

PM7_Electronic_Energy_ev -26166.14789

PM7_Dipole_Debye 5.09289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 313.6

PM7_COSMO_Volue_cubic_ang 336.97

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.8531455953287637

OPENEYE_Name (3~{R})-3-(3,4-dimethoxyphenyl)-8-hydroxy-isochroman-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1OC(=O)c2c(C1)cccc2O

InChI 1/C17H16O5/c1-20-13-7-6-10(8-15(13)21-2)14-9-11-4-3-5-12(18)16(11)17(19)22-14/h3-8,14,18H,9H2,1-2H3

InChI_3D 1S/C17H16O5/c1-20-13-7-6-10(8-15(13)21-2)14-9-11-4-3-5-12(18)16(11)17(19)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:16,17,1,2,4,3,5,6,14,8,9,10,11,15,12,7,13,20,18,21,22,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;s7;s9;s8s14;;;d13;s13s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:;.868,-.4978,0;4.8068,1.1063,0;0,1.0057,0;5.7912,1.2821,0;5.1068,-.6027,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;.868,1.5138,0;6.4368,.5116,0;6.0978,-.4347,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7612,1.6278,0;6.3973,-2.1407,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;7.4212,.6874,0;6.7401,-1.2012,0;-.4327,-.2506,0;.8677,-.9978,0;4.4857,1.4896,0;-.4338,1.2544,0;5.9619,1.7521,0;4.9341,-1.0719,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.2909,1.7978,0;8.2314,1.4578,0;7.9311,2.098,0;5.9276,-1.9693,0;6.867,-2.312,0;6.2259,-2.6104,0;.4345,2.7636,0;

Duplicates ChEBI181293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	WKNXOKHAEDTQCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.8636
PSA	64.99
MR	80.0675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.96812
PM7_Total_Energy_ev	-3779.68134
PM7_Electronic_Energy_ev	-26166.14789
PM7_Dipole_Debye	5.09289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	313.6
PM7_COSMO_Volue_cubic_ang	336.97
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.8531455953287637
OPENEYE_Name	(3~{R})-3-(3,4-dimethoxyphenyl)-8-hydroxy-isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1OC(=O)c2c(C1)cccc2O
InChI	1/C17H16O5/c1-20-13-7-6-10(8-15(13)21-2)14-9-11-4-3-5-12(18)16(11)17(19)22-14/h3-8,14,18H,9H2,1-2H3
InChI_3D	1S/C17H16O5/c1-20-13-7-6-10(8-15(13)21-2)14-9-11-4-3-5-12(18)16(11)17(19)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:16,17,1,2,4,3,5,6,14,8,9,10,11,15,12,7,13,20,18,21,22,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;s7;s9;s8s14;;;d13;s13s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:;.868,-.4978,0;4.8068,1.1063,0;0,1.0057,0;5.7912,1.2821,0;5.1068,-.6027,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;.868,1.5138,0;6.4368,.5116,0;6.0978,-.4347,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7612,1.6278,0;6.3973,-2.1407,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;7.4212,.6874,0;6.7401,-1.2012,0;-.4327,-.2506,0;.8677,-.9978,0;4.4857,1.4896,0;-.4338,1.2544,0;5.9619,1.7521,0;4.9341,-1.0719,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.2909,1.7978,0;8.2314,1.4578,0;7.9311,2.098,0;5.9276,-1.9693,0;6.867,-2.312,0;6.2259,-2.6104,0;.4345,2.7636,0;
Duplicates	ChEBI181293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181293.sdf