CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27479 (7628)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey ZCTNPCRBEWXCGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.91007

PM7_Total_Energy_ev -3453.11719

PM7_Electronic_Energy_ev -21532.58841

PM7_Dipole_Debye 1.76931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 271.23

PM7_COSMO_Volue_cubic_ang 295.32

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.8080231678486998

OPENEYE_Name 3-(2,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)c3ccc(cc3O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O

InChI 1/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

InChI_3D 1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

AuxInfo 1/0/N:4,3,2,1,6,5,13,11,10,8,7,14,12,9,15,19,18,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;5.2168,.9969,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-1.2998,1.2518,0;7.3673,-1.78,0;5.6512,1.2444,0;

Duplicates ChEBI27479

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	ZCTNPCRBEWXCGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.91007
PM7_Total_Energy_ev	-3453.11719
PM7_Electronic_Energy_ev	-21532.58841
PM7_Dipole_Debye	1.76931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	271.23
PM7_COSMO_Volue_cubic_ang	295.32
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.8080231678486998
OPENEYE_Name	3-(2,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)c3ccc(cc3O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O
InChI	1/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
InChI_3D	1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
AuxInfo	1/0/N:4,3,2,1,6,5,13,11,10,8,7,14,12,9,15,19,18,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;5.2168,.9969,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-1.2998,1.2518,0;7.3673,-1.78,0;5.6512,1.2444,0;
Duplicates	ChEBI27479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27479.sdf