CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5970 (2595)

Formula C₁₆H₁₀O₆

MW 298.25

InChIKey NUGRQNBDTZWXTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.5999

PSA 89.13

MR 78.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.00376

PM7_Total_Energy_ev -3870.2086

PM7_Electronic_Energy_ev -25135.87278

PM7_Dipole_Debye 2.77411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 284.98

PM7_COSMO_Volue_cubic_ang 309.4

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.111250125502008

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

SMILES c1cc(ccc1c2coc3cc4c(c(c3c2=O)O)OCO4)O

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1

InChI 1/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

InChI_3D 1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

AuxInfo 1/0/N:1,2,3,4,5,13,16,6,11,14,8,9,7,15,12,10,21,17,22,18,19,20/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;;s6d13;s7s14;;d15;s8s13;s9s16;s10s16;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s21;s22;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;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;-2.6114,2.5034,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4789,3.0008,0;2.5998,2.5124,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-3.9112,2.7496,0;2.1665,2.7618,0;

Duplicates ChEBI5970

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.sdf

Formula	C₁₆H₁₀O₆
MW	298.25
InChIKey	NUGRQNBDTZWXTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.5999
PSA	89.13
MR	78.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.00376
PM7_Total_Energy_ev	-3870.2086
PM7_Electronic_Energy_ev	-25135.87278
PM7_Dipole_Debye	2.77411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	284.98
PM7_COSMO_Volue_cubic_ang	309.4
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.111250125502008
OPENEYE_Name	9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1cc(ccc1c2coc3cc4c(c(c3c2=O)O)OCO4)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1
InChI	1/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
InChI_3D	1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
AuxInfo	1/0/N:1,2,3,4,5,13,16,6,11,14,8,9,7,15,12,10,21,17,22,18,19,20/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;;s6d13;s7s14;;d15;s8s13;s9s16;s10s16;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s21;s22;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;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;-2.6114,2.5034,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4789,3.0008,0;2.5998,2.5124,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-3.9112,2.7496,0;2.1665,2.7618,0;
Duplicates	ChEBI5970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5970.sdf