CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4789 (1963)

Formula C₁₄H₁₆O₃

MW 232.28

InChIKey WXVLCNREBFDEKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

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 2.8

logP 3.082

PSA 35.53

MR 67.2495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.963

PM7_Total_Energy_ev -2820.9405

PM7_Electronic_Energy_ev -18388.26782

PM7_Dipole_Debye 5.4079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 264.07

PM7_COSMO_Volue_cubic_ang 288.97

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.6190765293977623

OPENEYE_Name 1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone

SMILES c1c2c(cc(c1C(=O)C)OC)OC(C=C2)(C)C

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2cc1C(=O)C

InChI 1/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3

InChI_3D 1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3

AuxInfo 1/0/N:11,12,13,14,7,8,1,2,9,3,4,5,6,10,15,17,16/E:(2,3)/rA:33nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;s8;s9;s10;s10;;d9;s5s10;s6s14;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;3.4774,1.0034,0;-1.732,-.0025,0;4.0803,2.6463,0;5.2002,.6961,0;-.8705,2.5031,0;-.8639,-1.5013,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI4789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.sdf

Formula	C₁₄H₁₆O₃
MW	232.28
InChIKey	WXVLCNREBFDEKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
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	2.8
logP	3.082
PSA	35.53
MR	67.2495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.963
PM7_Total_Energy_ev	-2820.9405
PM7_Electronic_Energy_ev	-18388.26782
PM7_Dipole_Debye	5.4079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	264.07
PM7_COSMO_Volue_cubic_ang	288.97
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.6190765293977623
OPENEYE_Name	1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone
SMILES	c1c2c(cc(c1C(=O)C)OC)OC(C=C2)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2cc1C(=O)C
InChI	1/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
InChI_3D	1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
AuxInfo	1/0/N:11,12,13,14,7,8,1,2,9,3,4,5,6,10,15,17,16/E:(2,3)/rA:33nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;s8;s9;s10;s10;;d9;s5s10;s6s14;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;3.4774,1.0034,0;-1.732,-.0025,0;4.0803,2.6463,0;5.2002,.6961,0;-.8705,2.5031,0;-.8639,-1.5013,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI4789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4789.sdf