CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182201 (97422)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey AOZKTJDXDYSFAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.057

PSA 35.53

MR 71.553

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.6987

PM7_Total_Energy_ev -2943.79244

PM7_Electronic_Energy_ev -18521.05284

PM7_Dipole_Debye 2.77335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 286.14

PM7_COSMO_Volue_cubic_ang 303.01

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.6986066100036687

OPENEYE_Name methyl (~{E})-3-(2,2-dimethylchromen-6-yl)prop-2-enoate

SMILES c1cc2c(cc1C=CC(=O)OC)C=CC(O2)(C)C

Canonical_SMILES COC(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3

InChI_3D 1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3/b7-5+

AuxInfo 1/0/N:13,14,15,1,9,2,10,7,8,3,5,4,6,11,12,16,18,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;w9;s10;s8;s12;s12;;d11;s6s12;s11s15;s1;s2;s3;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.4612,-2.005,0;-3.4641,-.005,0;2.6052,1.5109,0;-2.5959,-1.5038,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.7328,.4975,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;

Duplicates ChEBI182201

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	AOZKTJDXDYSFAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.057
PSA	35.53
MR	71.553
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.6987
PM7_Total_Energy_ev	-2943.79244
PM7_Electronic_Energy_ev	-18521.05284
PM7_Dipole_Debye	2.77335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	286.14
PM7_COSMO_Volue_cubic_ang	303.01
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.6986066100036687
OPENEYE_Name	methyl (~{E})-3-(2,2-dimethylchromen-6-yl)prop-2-enoate
SMILES	c1cc2c(cc1C=CC(=O)OC)C=CC(O2)(C)C
Canonical_SMILES	COC(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3
InChI_3D	1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3/b7-5+
AuxInfo	1/0/N:13,14,15,1,9,2,10,7,8,3,5,4,6,11,12,16,18,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;w9;s10;s8;s12;s12;;d11;s6s12;s11s15;s1;s2;s3;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.4612,-2.005,0;-3.4641,-.005,0;2.6052,1.5109,0;-2.5959,-1.5038,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.7328,.4975,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;
Duplicates	ChEBI182201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182201.sdf