CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183667 (98454)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey DEFIJGJJJKEYGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.855

PSA 55.76

MR 73.5755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.08288

PM7_Total_Energy_ev -3334.99502

PM7_Electronic_Energy_ev -21895.02579

PM7_Dipole_Debye 5.00556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 285.05

PM7_COSMO_Volue_cubic_ang 308.26

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.972315459280303

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

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1OC(=O)c2c(C1)cccc2O

InChI 1/C16H14O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-8,14,17H,9H2,1H3

InChI_3D 1S/C16H14O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-8,14,17H,9H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:16,1,2,5,3,4,6,7,14,9,10,11,12,15,8,13,19,17,20,18/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s10;s9s14;;d13;s13s15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s19;/rC:;.868,-.4978,0;4.8027,1.1078,0;5.1002,-.6015,0;0,1.0057,0;5.793,1.2802,0;6.0905,-.4291,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;6.4419,.5126,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;8.0682,-.0834,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;7.4271,.6841,0;-.4327,-.2506,0;.8677,-.9978,0;4.4816,1.4911,0;4.9274,-1.0707,0;-.4338,1.2544,0;5.9637,1.7502,0;6.4099,-.8138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.6845,-.404,0;8.4519,.2371,0;8.3887,-.4671,0;.4345,2.7636,0;

Duplicates ChEBI183667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	DEFIJGJJJKEYGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.855
PSA	55.76
MR	73.5755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.08288
PM7_Total_Energy_ev	-3334.99502
PM7_Electronic_Energy_ev	-21895.02579
PM7_Dipole_Debye	5.00556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	285.05
PM7_COSMO_Volue_cubic_ang	308.26
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.972315459280303
OPENEYE_Name	(3~{R})-8-hydroxy-3-(4-methoxyphenyl)isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1OC(=O)c2c(C1)cccc2O
InChI	1/C16H14O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-8,14,17H,9H2,1H3
InChI_3D	1S/C16H14O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-8,14,17H,9H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:16,1,2,5,3,4,6,7,14,9,10,11,12,15,8,13,19,17,20,18/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s10;s9s14;;d13;s13s15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s19;/rC:;.868,-.4978,0;4.8027,1.1078,0;5.1002,-.6015,0;0,1.0057,0;5.793,1.2802,0;6.0905,-.4291,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;6.4419,.5126,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;8.0682,-.0834,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;7.4271,.6841,0;-.4327,-.2506,0;.8677,-.9978,0;4.4816,1.4911,0;4.9274,-1.0707,0;-.4338,1.2544,0;5.9637,1.7502,0;6.4099,-.8138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.6845,-.404,0;8.4519,.2371,0;8.3887,-.4671,0;.4345,2.7636,0;
Duplicates	ChEBI183667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183667.sdf