CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3684 (1436)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey JRFZSUMZAUHNSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.4772

PSA 48.67

MR 80.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.64235

PM7_Total_Energy_ev -3456.55746

PM7_Electronic_Energy_ev -23364.45721

PM7_Dipole_Debye 5.68116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 301.56

PM7_COSMO_Volue_cubic_ang 327.53

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 3.040518728882675

OPENEYE_Name 5,7-dimethoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1

InChI 1/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3

InChI_3D 1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,7,6,13,8,11,15,14,12,10,9,18,20,21,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;;d15;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;

Duplicates ChEBI3684

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	JRFZSUMZAUHNSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.4772
PSA	48.67
MR	80.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.64235
PM7_Total_Energy_ev	-3456.55746
PM7_Electronic_Energy_ev	-23364.45721
PM7_Dipole_Debye	5.68116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	301.56
PM7_COSMO_Volue_cubic_ang	327.53
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	3.040518728882675
OPENEYE_Name	5,7-dimethoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
InChI_3D	1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,7,6,13,8,11,15,14,12,10,9,18,20,21,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;;d15;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;
Duplicates	ChEBI3684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3684.sdf