CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI969 (233)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey ZQBJPQZBIGVILA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

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 3.17

logP 3.5868

PSA 39.44

MR 83.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.95853

PM7_Total_Energy_ev -3311.78155

PM7_Electronic_Energy_ev -23087.52926

PM7_Dipole_Debye 3.95186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 303.65

PM7_COSMO_Volue_cubic_ang 343.68

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.7700569312940035

OPENEYE_Name 2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)CCc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)CCc1cc(=O)c2c(o1)cccc2

InChI 1/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3

InChI_3D 1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3

AuxInfo 1/0/N:16,1,2,3,6,4,5,17,7,8,18,13,10,12,15,9,14,11,19,21,20/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9s13;d13;;s10;s15s17;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0057,0;.868,-.4978,0;6.0784,3.4974,0;6.9424,1.9928,0;.868,1.5138,0;6.9501,3.9979,0;7.8141,2.4933,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6919,4.9964,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.6896,3.9964,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;5.6456,3.7477,0;6.9405,1.4928,0;.8678,2.0138,0;6.9498,4.4979,0;8.2458,2.2411,0;3.9084,-.2548,0;9.1919,4.9953,0;8.1919,4.9976,0;8.6931,5.4964,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;

Duplicates ChEBI969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	ZQBJPQZBIGVILA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
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	3.17
logP	3.5868
PSA	39.44
MR	83.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.95853
PM7_Total_Energy_ev	-3311.78155
PM7_Electronic_Energy_ev	-23087.52926
PM7_Dipole_Debye	3.95186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	303.65
PM7_COSMO_Volue_cubic_ang	343.68
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.7700569312940035
OPENEYE_Name	2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)CCc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)CCc1cc(=O)c2c(o1)cccc2
InChI	1/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3
InChI_3D	1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3
AuxInfo	1/0/N:16,1,2,3,6,4,5,17,7,8,18,13,10,12,15,9,14,11,19,21,20/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9s13;d13;;s10;s15s17;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0057,0;.868,-.4978,0;6.0784,3.4974,0;6.9424,1.9928,0;.868,1.5138,0;6.9501,3.9979,0;7.8141,2.4933,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6919,4.9964,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.6896,3.9964,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;5.6456,3.7477,0;6.9405,1.4928,0;.8678,2.0138,0;6.9498,4.4979,0;8.2458,2.2411,0;3.9084,-.2548,0;9.1919,4.9953,0;8.1919,4.9976,0;8.6931,5.4964,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;
Duplicates	ChEBI969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI969.sdf