CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187583 (101994)

Formula C₁₇H₁₂O₆

MW 312.28

InChIKey DWGZUNVIWVMPBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.9029

PSA 78.13

MR 82.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.05462

PM7_Total_Energy_ev -4019.65563

PM7_Electronic_Energy_ev -27611.56699

PM7_Dipole_Debye 3.93227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 302.39

PM7_COSMO_Volue_cubic_ang 331.49

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.8951200111898547

OPENEYE_Name 9-hydroxy-7-(2-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)O)OCO4)OC

Canonical_SMILES COc1ccccc1c1coc2c(c1=O)c(O)c1c(c2)OCO1

InChI 1/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3

InChI_3D 1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,13,16,6,14,11,8,9,7,15,12,10,18,22,23,19,20,21/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;d15;s8s13;s9s16;s10s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s22;/rC:-2.6026,1.493,0;-2.6113,2.493,0;-1.735,.9955,0;-1.7437,3.0007,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-.8674,2.5083,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-.0102,4.0134,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;2.5998,2.5124,0;-.0043,3.0134,0;-3.0341,1.2405,0;-3.0461,2.7398,0;-1.7328,.4955,0;-1.7481,3.5006,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-.5102,4.0105,0;.4898,4.0163,0;-.0131,4.5134,0;2.1665,2.7618,0;

Duplicates ChEBI187583

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.sdf

Formula	C₁₇H₁₂O₆
MW	312.28
InChIKey	DWGZUNVIWVMPBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.9029
PSA	78.13
MR	82.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.05462
PM7_Total_Energy_ev	-4019.65563
PM7_Electronic_Energy_ev	-27611.56699
PM7_Dipole_Debye	3.93227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	302.39
PM7_COSMO_Volue_cubic_ang	331.49
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.8951200111898547
OPENEYE_Name	9-hydroxy-7-(2-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)O)OCO4)OC
Canonical_SMILES	COc1ccccc1c1coc2c(c1=O)c(O)c1c(c2)OCO1
InChI	1/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3
InChI_3D	1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,13,16,6,14,11,8,9,7,15,12,10,18,22,23,19,20,21/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;d15;s8s13;s9s16;s10s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s22;/rC:-2.6026,1.493,0;-2.6113,2.493,0;-1.735,.9955,0;-1.7437,3.0007,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-.8674,2.5083,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-.0102,4.0134,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;2.5998,2.5124,0;-.0043,3.0134,0;-3.0341,1.2405,0;-3.0461,2.7398,0;-1.7328,.4955,0;-1.7481,3.5006,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-.5102,4.0105,0;.4898,4.0163,0;-.0131,4.5134,0;2.1665,2.7618,0;
Duplicates	ChEBI187583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187583.sdf