CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183619 (98422)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey XHSQEMRVWPSWDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.02525

PM7_Total_Energy_ev -3897.80504

PM7_Electronic_Energy_ev -26168.36156

PM7_Dipole_Debye 7.57255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 293.85

PM7_COSMO_Volue_cubic_ang 329.67

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.038519970595442

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

SMILES c1cc(c(cc1c2c3c(cc(cc3OC)O)oc(=O)c2)O)O

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

InChI 1/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,13,6,11,14,9,10,12,8,15,7,21,19,20,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;d15;s8s15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5938,-5.2583,0;.8527,-4.2587,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.0272,-5.5076,0;.852,-4.7587,0;-1.2998,1.2518,0;

Duplicates ChEBI183619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	XHSQEMRVWPSWDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.02525
PM7_Total_Energy_ev	-3897.80504
PM7_Electronic_Energy_ev	-26168.36156
PM7_Dipole_Debye	7.57255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	293.85
PM7_COSMO_Volue_cubic_ang	329.67
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.038519970595442
OPENEYE_Name	4-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3OC)O)oc(=O)c2)O)O
Canonical_SMILES	COc1cc(O)cc2c1c(cc(=O)o2)c1ccc(c(c1)O)O
InChI	1/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,13,6,11,14,9,10,12,8,15,7,21,19,20,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;d15;s8s15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5938,-5.2583,0;.8527,-4.2587,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.0272,-5.5076,0;.852,-4.7587,0;-1.2998,1.2518,0;
Duplicates	ChEBI183619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183619.sdf