CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50399 (14394)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey DDKGKOOLFLYZDL-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 0.77

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.15995

PM7_Total_Energy_ev -3452.8751

PM7_Electronic_Energy_ev -21275.92699

PM7_Dipole_Debye 3.80832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 272.43

PM7_COSMO_Volue_cubic_ang 293.17

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.966139120545868

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

SMILES c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:1,4,2,3,5,6,13,7,10,8,14,11,12,9,15,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:5.2089,-.0095,0;.868,-.4978,0;6.0758,-.508,0;;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;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;6.9414,-2.0117,0;5.2052,-3.0199,0;5.2095,.4905,0;.8677,-.9978,0;6.5087,-.2579,0;-.4327,-.2506,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;-1.2998,1.2518,0;7.374,-1.761,0;5.6379,-3.2704,0;

Duplicates ChEBI50399

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	DDKGKOOLFLYZDL-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	0.77
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.15995
PM7_Total_Energy_ev	-3452.8751
PM7_Electronic_Energy_ev	-21275.92699
PM7_Dipole_Debye	3.80832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	272.43
PM7_COSMO_Volue_cubic_ang	293.17
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.966139120545868
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O
InChI	1/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
InChI_3D	1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
AuxInfo	1/0/N:1,4,2,3,5,6,13,7,10,8,14,11,12,9,15,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:5.2089,-.0095,0;.868,-.4978,0;6.0758,-.508,0;;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;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;6.9414,-2.0117,0;5.2052,-3.0199,0;5.2095,.4905,0;.8677,-.9978,0;6.5087,-.2579,0;-.4327,-.2506,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;-1.2998,1.2518,0;7.374,-1.761,0;5.6379,-3.2704,0;
Duplicates	ChEBI50399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50399.sdf