CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27673 (7751)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey ZDOTZEDNGNPOEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.73218

PM7_Total_Energy_ev -4043.45727

PM7_Electronic_Energy_ev -26200.5014

PM7_Dipole_Debye 3.14987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 286.2

PM7_COSMO_Volue_cubic_ang 310.76

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.3291131441617745

OPENEYE_Name 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O

InChI 1/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H

InChI_3D 1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,7,12,14,15,13,8,18,19,20,21,16,22,17/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;

Duplicates ChEBI27673

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	ZDOTZEDNGNPOEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.73218
PM7_Total_Energy_ev	-4043.45727
PM7_Electronic_Energy_ev	-26200.5014
PM7_Dipole_Debye	3.14987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	286.2
PM7_COSMO_Volue_cubic_ang	310.76
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.3291131441617745
OPENEYE_Name	3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
InChI	1/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
InChI_3D	1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,7,12,14,15,13,8,18,19,20,21,16,22,17/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;
Duplicates	ChEBI27673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27673.sdf