CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190997 (104864)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey MCCZLKPPEPSZAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.67114

PM7_Total_Energy_ev -3157.71108

PM7_Electronic_Energy_ev -19340.27936

PM7_Dipole_Debye 3.18931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 266.58

PM7_COSMO_Volue_cubic_ang 281.33

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.4101834509112288

OPENEYE_Name 2-(3,5-dihydroxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cc(cc(c3)O)O

Canonical_SMILES Oc1cc(O)cc(c1)c1cc(=O)c2c(o1)cccc2

InChI 1/C15H10O4/c16-10-5-9(6-11(17)7-10)15-8-13(18)12-3-1-2-4-14(12)19-15/h1-8,16-17H

InChI_3D 1S/C15H10O4/c16-10-5-9(6-11(17)7-10)15-8-13(18)12-3-1-2-4-14(12)19-15/h1-8,16-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,9,11,12,8,15,10,14,18,19,16,17/E:(5,6)(10,11)(16,17)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s9d13;s8s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.2102,1.0006,0;4.3484,2.5066,0;6.0834,2.5,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;6.0796,1.4948,0;5.2178,3.011,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.943,.9903,0;5.2216,4.011,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.2083,.5006,0;3.9156,2.7569,0;6.5181,2.7471,0;3.9084,-.2548,0;7.3773,1.238,0;4.7895,4.2626,0;

Duplicates ChEBI190997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	MCCZLKPPEPSZAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.67114
PM7_Total_Energy_ev	-3157.71108
PM7_Electronic_Energy_ev	-19340.27936
PM7_Dipole_Debye	3.18931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	266.58
PM7_COSMO_Volue_cubic_ang	281.33
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.4101834509112288
OPENEYE_Name	2-(3,5-dihydroxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cc(cc(c3)O)O
Canonical_SMILES	Oc1cc(O)cc(c1)c1cc(=O)c2c(o1)cccc2
InChI	1/C15H10O4/c16-10-5-9(6-11(17)7-10)15-8-13(18)12-3-1-2-4-14(12)19-15/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-5-9(6-11(17)7-10)15-8-13(18)12-3-1-2-4-14(12)19-15/h1-8,16-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,9,11,12,8,15,10,14,18,19,16,17/E:(5,6)(10,11)(16,17)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s9d13;s8s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.2102,1.0006,0;4.3484,2.5066,0;6.0834,2.5,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;6.0796,1.4948,0;5.2178,3.011,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.943,.9903,0;5.2216,4.011,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.2083,.5006,0;3.9156,2.7569,0;6.5181,2.7471,0;3.9084,-.2548,0;7.3773,1.238,0;4.7895,4.2626,0;
Duplicates	ChEBI190997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190997.sdf