CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178384 (94521)

Formula C₁₁H₈O₅

MW 220.18

InChIKey GQYZDAIERJIQDI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.4998

PSA 76.74

MR 55.9353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.72075

PM7_Total_Energy_ev -2934.74354

PM7_Electronic_Energy_ev -16249.52334

PM7_Dipole_Debye 3.4854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 226.22

PM7_COSMO_Volue_cubic_ang 237.34

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -5.721

PM7_Electronigativity_ev 5.721

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 3.809339036312849

OPENEYE_Name 7-methoxy-2-oxo-chromene-6-carboxylic acid

SMILES c1c2c(cc(c1C(=O)O)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1C(=O)O

InChI 1/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)

AuxInfo 1/1/N:11,7,8,1,2,3,4,5,6,9,10,12,13,15,16,14/E:(13,14)/F:11,7,8,1,2,3,4,5,6,9,10,12,15,13,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;d9;d10;s5s9;s10;s6s11;s1;s2;s7;s8;s11;s11;s11;s15;/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;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8705,2.5031,0;4.3446,1.5014,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.2965,-1.7519,0;

Duplicates ChEBI178384

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	GQYZDAIERJIQDI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.4998
PSA	76.74
MR	55.9353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.72075
PM7_Total_Energy_ev	-2934.74354
PM7_Electronic_Energy_ev	-16249.52334
PM7_Dipole_Debye	3.4854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	226.22
PM7_COSMO_Volue_cubic_ang	237.34
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-5.721
PM7_Electronigativity_ev	5.721
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	3.809339036312849
OPENEYE_Name	7-methoxy-2-oxo-chromene-6-carboxylic acid
SMILES	c1c2c(cc(c1C(=O)O)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1C(=O)O
InChI	1/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)
AuxInfo	1/1/N:11,7,8,1,2,3,4,5,6,9,10,12,13,15,16,14/E:(13,14)/F:11,7,8,1,2,3,4,5,6,9,10,12,15,13,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;d9;d10;s5s9;s10;s6s11;s1;s2;s7;s8;s11;s11;s11;s15;/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;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8705,2.5031,0;4.3446,1.5014,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.2965,-1.7519,0;
Duplicates	ChEBI178384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178384.sdf