CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2945 (932)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey RJBAXROZAXAEEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.77672

PM7_Total_Energy_ev -4192.74799

PM7_Electronic_Energy_ev -28061.33305

PM7_Dipole_Debye 3.80274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 306.63

PM7_COSMO_Volue_cubic_ang 335.76

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.127512621111678

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)O)O)O

Canonical_SMILES COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O

InChI 1/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3

InChI_3D 1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,21,19,20,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;.8675,-1.4978,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI2945

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	RJBAXROZAXAEEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.77672
PM7_Total_Energy_ev	-4192.74799
PM7_Electronic_Energy_ev	-28061.33305
PM7_Dipole_Debye	3.80274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	306.63
PM7_COSMO_Volue_cubic_ang	335.76
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.127512621111678
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)O)O)O
Canonical_SMILES	COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O
InChI	1/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,21,19,20,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;.8675,-1.4978,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI2945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2945.sdf