CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178006 (94205)

Formula C₉H₆O₅

MW 194.14

InChIKey NSDVPAHANCHBFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 0.9098

PSA 90.9

MR 48.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.63295

PM7_Total_Energy_ev -2661.81208

PM7_Electronic_Energy_ev -13594.03462

PM7_Dipole_Debye 6.94935

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 194.84

PM7_COSMO_Volue_cubic_ang 197.58

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.631685038394848

OPENEYE_Name 6,7,8-trihydroxychromen-2-one

SMILES c1c2c(c(c(c1O)O)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)c(O)c(c(c2)O)O

InChI 1/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H

InChI_3D 1S/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H

AuxInfo 1/0/N:7,8,1,2,4,9,6,5,3,12,10,14,13,11/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;d9;s3s9;s4;s5;s6;s1;s7;s8;s12;s13;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;.4345,2.7636,0;-1.2998,1.2518,0;

Duplicates ChEBI178006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.sdf

Formula	C₉H₆O₅
MW	194.14
InChIKey	NSDVPAHANCHBFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	0.9098
PSA	90.9
MR	48.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.63295
PM7_Total_Energy_ev	-2661.81208
PM7_Electronic_Energy_ev	-13594.03462
PM7_Dipole_Debye	6.94935
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	194.84
PM7_COSMO_Volue_cubic_ang	197.58
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.631685038394848
OPENEYE_Name	6,7,8-trihydroxychromen-2-one
SMILES	c1c2c(c(c(c1O)O)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)c(O)c(c(c2)O)O
InChI	1/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H
InChI_3D	1S/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H
AuxInfo	1/0/N:7,8,1,2,4,9,6,5,3,12,10,14,13,11/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;d9;s3s9;s4;s5;s6;s1;s7;s8;s12;s13;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;.4345,2.7636,0;-1.2998,1.2518,0;
Duplicates	ChEBI178006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178006.sdf