CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195075_m2 (2537742)

Formula C₂₀H₁₁O₅

MW 331.3

InChIKey YKGGGCXBWXHKIZ-RKAOTVCCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.9686

PSA 87.74

MR 93.5243

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.30686

PM7_Total_Energy_ev -4082.0286

PM7_Electronic_Energy_ev -29598.70422

PM7_Dipole_Debye 12.6178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.414

PM7_LUMO_Energy_ev 1.188

PM7_COSMO_Area_square_ang 315.06

PM7_COSMO_Volue_cubic_ang 368.26

PM7_Electron_Affinity_ev -1.188

PM7_Ionization_Energy_ev 5.414

PM7_Energy_Gap_ev 6.602

PM7_Global_Hardness_ev 3.301

PM7_Global_Softness_ev 0.3029385034837928

PM7_Chemical_Potential_ev -2.113

PM7_Electronigativity_ev 2.113

PM7_Back_Donation_Energy_ev -0.82525

PM7_Electrophilicity_ev 0.676275219630415

OPENEYE_Name 2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoate

SMILES c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)[O-]

Canonical_SMILES Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=O)c1

InChI 1/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)/p-1/fC20H11O5/q-1

InChI_3D 1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

AuxInfo 1/1/N:1,2,3,5,6,14,4,13,7,15,12,19,8,10,9,17,11,18,16,20,25,22,21,23,24/E:(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;d13;;s8s9;s13d16;d15s17;s14s15;s10;s20;d19;d20;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s25;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.8571,2.2546,0;-.0088,2.7548,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.8653,-1.507,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.8645,-2.007,0;

Duplicates CHEMBL5195075_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.sdf

Formula	C₂₀H₁₁O₅
MW	331.3
InChIKey	YKGGGCXBWXHKIZ-RKAOTVCCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.9686
PSA	87.74
MR	93.5243
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.30686
PM7_Total_Energy_ev	-4082.0286
PM7_Electronic_Energy_ev	-29598.70422
PM7_Dipole_Debye	12.6178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.414
PM7_LUMO_Energy_ev	1.188
PM7_COSMO_Area_square_ang	315.06
PM7_COSMO_Volue_cubic_ang	368.26
PM7_Electron_Affinity_ev	-1.188
PM7_Ionization_Energy_ev	5.414
PM7_Energy_Gap_ev	6.602
PM7_Global_Hardness_ev	3.301
PM7_Global_Softness_ev	0.3029385034837928
PM7_Chemical_Potential_ev	-2.113
PM7_Electronigativity_ev	2.113
PM7_Back_Donation_Energy_ev	-0.82525
PM7_Electrophilicity_ev	0.676275219630415
OPENEYE_Name	2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoate
SMILES	c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)[O-]
Canonical_SMILES	Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=O)c1
InChI	1/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)/p-1/fC20H11O5/q-1
InChI_3D	1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
AuxInfo	1/1/N:1,2,3,5,6,14,4,13,7,15,12,19,8,10,9,17,11,18,16,20,25,22,21,23,24/E:(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;d13;;s8s9;s13d16;d15s17;s14s15;s10;s20;d19;d20;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s25;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.8571,2.2546,0;-.0088,2.7548,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.8653,-1.507,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.8645,-2.007,0;
Duplicates	CHEMBL5195075_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195075_m2.sdf