CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177620 (93884)

Formula C₁₁H₈O₄

MW 204.18

InChIKey OLSYHLURTGEIBH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.3168

PSA 77.76

MR 56.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.26382

PM7_Total_Energy_ev -2638.04359

PM7_Electronic_Energy_ev -14572.40501

PM7_Dipole_Debye 4.70169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 209.89

PM7_COSMO_Volue_cubic_ang 221.98

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 3.52329527785776

OPENEYE_Name 3,4,5-trihydroxybenzo[7]annulen-6-one

SMILES c1cc(=O)c(c2c(c1)ccc(c2O)O)O

Canonical_SMILES Oc1ccc2c(c1O)c(O)c(=O)ccc2

InChI 1/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)/f/h14H

InChI_3D 1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)

AuxInfo 1/1/N:1,5,4,2,3,6,11,8,7,9,10,12,13,14,15/F:m/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:;d2;d1;s1;s2d5;s6;s3;d7;s7d8;s4s9;d11;s8;s9;s10;s1;s2;s3;s4;s5;s13;s14;s15;/rC:.436,-.9143,0;3.0837,-1.0052,0;3.9567,-.5076,0;;1.4241,-1.1362,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.429,1.1418,0;3.0895,1.006,0;.4384,.9159,0;-.1859,1.6971,0;4.8276,.9945,0;1.654,2.1161,0;3.091,2.006,0;.1242,-1.3052,0;3.0816,-1.5052,0;4.3887,-.7594,0;-.5,.0004,0;1.5361,-1.6235,0;4.8295,1.4945,0;1.2884,2.4572,0;2.6584,2.2566,0;

Duplicates ChEBI177620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.sdf

Formula	C₁₁H₈O₄
MW	204.18
InChIKey	OLSYHLURTGEIBH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.3168
PSA	77.76
MR	56.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.26382
PM7_Total_Energy_ev	-2638.04359
PM7_Electronic_Energy_ev	-14572.40501
PM7_Dipole_Debye	4.70169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	209.89
PM7_COSMO_Volue_cubic_ang	221.98
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	3.52329527785776
OPENEYE_Name	3,4,5-trihydroxybenzo[7]annulen-6-one
SMILES	c1cc(=O)c(c2c(c1)ccc(c2O)O)O
Canonical_SMILES	Oc1ccc2c(c1O)c(O)c(=O)ccc2
InChI	1/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)/f/h14H
InChI_3D	1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)
AuxInfo	1/1/N:1,5,4,2,3,6,11,8,7,9,10,12,13,14,15/F:m/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:;d2;d1;s1;s2d5;s6;s3;d7;s7d8;s4s9;d11;s8;s9;s10;s1;s2;s3;s4;s5;s13;s14;s15;/rC:.436,-.9143,0;3.0837,-1.0052,0;3.9567,-.5076,0;;1.4241,-1.1362,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.429,1.1418,0;3.0895,1.006,0;.4384,.9159,0;-.1859,1.6971,0;4.8276,.9945,0;1.654,2.1161,0;3.091,2.006,0;.1242,-1.3052,0;3.0816,-1.5052,0;4.3887,-.7594,0;-.5,.0004,0;1.5361,-1.6235,0;4.8295,1.4945,0;1.2884,2.4572,0;2.6584,2.2566,0;
Duplicates	ChEBI177620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177620.sdf