CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177957 (94164)

Formula C₁₀H₆O₄

MW 190.16

InChIKey ABCQZALCCNVPAW-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.3111

PSA 67.51

MR 49.8945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.55347

PM7_Total_Energy_ev -2489.12335

PM7_Electronic_Energy_ev -12634.89813

PM7_Dipole_Debye 5.2544

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 201.39

PM7_COSMO_Volue_cubic_ang 203.85

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.743208442858931

OPENEYE_Name 7-hydroxy-1-oxo-isochromene-3-carbaldehyde

SMILES c1cc(cc2c1cc(oc2=O)C=O)O

Canonical_SMILES O=Cc1cc2ccc(cc2c(=O)o1)O

InChI 1/C10H6O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-5,12H

InChI_3D 1S/C10H6O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-5,12H

AuxInfo 1/0/N:1,2,7,3,10,4,6,9,5,8,12,14,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;d10;s8s9;s6;s1;s2;s3;s7;s10;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;4.3381,-1.5059,0;3.4774,1.0034,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7745,-.2571,0;-1.2998,1.2518,0;

Duplicates ChEBI177957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	ABCQZALCCNVPAW-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.3111
PSA	67.51
MR	49.8945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.55347
PM7_Total_Energy_ev	-2489.12335
PM7_Electronic_Energy_ev	-12634.89813
PM7_Dipole_Debye	5.2544
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	201.39
PM7_COSMO_Volue_cubic_ang	203.85
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.743208442858931
OPENEYE_Name	7-hydroxy-1-oxo-isochromene-3-carbaldehyde
SMILES	c1cc(cc2c1cc(oc2=O)C=O)O
Canonical_SMILES	O=Cc1cc2ccc(cc2c(=O)o1)O
InChI	1/C10H6O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-5,12H
InChI_3D	1S/C10H6O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-5,12H
AuxInfo	1/0/N:1,2,7,3,10,4,6,9,5,8,12,14,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;d10;s8s9;s6;s1;s2;s3;s7;s10;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;4.3381,-1.5059,0;3.4774,1.0034,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7745,-.2571,0;-1.2998,1.2518,0;
Duplicates	ChEBI177957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177957.sdf