CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198361 (2541282)

Formula C₂₉H₂₂O₉

MW 514.49

InChIKey MVJSHLUOAHSHHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 4.593

PSA 114.41

MR 137.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.27473

PM7_Total_Energy_ev -6513.98426

PM7_Electronic_Energy_ev -60841.323

PM7_Dipole_Debye 9.27172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 444.79

PM7_COSMO_Volue_cubic_ang 589.55

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 3.2172757706835626

OPENEYE_Name 2-(2-oxochromen-7-yl)oxyethyl 2-[2-(2-oxochromen-7-yl)oxyethoxy]benzoate

SMILES c1ccc(c(c1)C(=O)OCCOc2ccc3c(c2)oc(=O)cc3)OCCOc4ccc5c(c4)oc(=O)cc5

Canonical_SMILES O=c1ccc2c(o1)cc(cc2)OCCOC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2

InChI 1/C29H22O9/c30-27-11-7-19-5-9-21(17-25(19)37-27)33-13-15-35-24-4-2-1-3-23(24)29(32)36-16-14-34-22-10-6-20-8-12-28(31)38-26(20)18-22/h1-12,17-18H,13-16H2

InChI_3D 1S/C29H22O9/c30-27-11-7-19-5-9-21(17-25(19)37-27)33-13-15-35-24-4-2-1-3-23(24)29(32)36-16-14-34-22-10-6-20-8-12-28(31)38-26(20)18-22/h1-12,17-18H,13-16H2

AuxInfo 1/0/N:1,2,5,6,3,4,19,20,7,8,21,22,26,28,27,29,9,10,11,12,16,17,13,18,14,15,23,24,25,30,31,32,35,36,37,38,33,34/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;d5;s9d11;s10d12;s7d9;s8d10;d6s13;s11;s12;d19;d20;s21;s22;s13;;s26;;s28;d23;d24;d25;s14s23;s15s24;s16s26;s17s28;s18s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-6.0727,1.4927,0;-5.2096,1.9978,0;.868,-.4978,0;-6.9364,-5.0022,0;-6.0726,.4927,0;-4.3376,1.4978,0;;-6.0698,-4.5019,0;.868,1.5138,0;-5.1973,-6.0131,0;1.736,-.0012,0;-6.9433,-6.0021,0;-5.2005,-.0073,0;1.7374,1.0057,0;-6.0735,-6.5094,0;0,1.0057,0;-5.2003,-5.0073,0;-4.3286,.4927,0;2.6026,-.5032,0;-7.8128,-6.4991,0;3.4761,-.0036,0;-7.8198,-7.5053,0;3.4774,1.0034,0;-6.9499,-8.0125,0;-5.2005,-1.0073,0;-1.732,1.0005,0;-2.5966,.4979,0;-4.3344,-3.5073,0;-4.3344,-2.5073,0;4.3446,1.5014,0;-6.9552,-9.0125,0;-6.0665,-1.5074,0;2.6052,1.5109,0;-6.0728,-7.5135,0;-.8675,1.5031,0;-4.3343,-4.5073,0;-3.4611,-.0047,0;-4.3345,-1.5073,0;-6.5064,1.7414,0;-5.2118,2.4978,0;.8677,-.9978,0;-7.3685,-4.7507,0;-6.5052,.242,0;-3.906,1.7504,0;-.4327,-.2506,0;-6.069,-4.0019,0;.8678,2.0138,0;-4.7649,-6.2642,0;2.6012,-1.0032,0;-8.2444,-6.2466,0;3.9084,-.2548,0;-8.2542,-7.7529,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;-3.8344,-3.5073,0;-4.8344,-3.5073,0;-4.8344,-2.5073,0;-3.8344,-2.5073,0;

Duplicates CHEMBL5198361

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.sdf

Formula	C₂₉H₂₂O₉
MW	514.49
InChIKey	MVJSHLUOAHSHHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	4.593
PSA	114.41
MR	137.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.27473
PM7_Total_Energy_ev	-6513.98426
PM7_Electronic_Energy_ev	-60841.323
PM7_Dipole_Debye	9.27172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	444.79
PM7_COSMO_Volue_cubic_ang	589.55
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	3.2172757706835626
OPENEYE_Name	2-(2-oxochromen-7-yl)oxyethyl 2-[2-(2-oxochromen-7-yl)oxyethoxy]benzoate
SMILES	c1ccc(c(c1)C(=O)OCCOc2ccc3c(c2)oc(=O)cc3)OCCOc4ccc5c(c4)oc(=O)cc5
Canonical_SMILES	O=c1ccc2c(o1)cc(cc2)OCCOC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2
InChI	1/C29H22O9/c30-27-11-7-19-5-9-21(17-25(19)37-27)33-13-15-35-24-4-2-1-3-23(24)29(32)36-16-14-34-22-10-6-20-8-12-28(31)38-26(20)18-22/h1-12,17-18H,13-16H2
InChI_3D	1S/C29H22O9/c30-27-11-7-19-5-9-21(17-25(19)37-27)33-13-15-35-24-4-2-1-3-23(24)29(32)36-16-14-34-22-10-6-20-8-12-28(31)38-26(20)18-22/h1-12,17-18H,13-16H2
AuxInfo	1/0/N:1,2,5,6,3,4,19,20,7,8,21,22,26,28,27,29,9,10,11,12,16,17,13,18,14,15,23,24,25,30,31,32,35,36,37,38,33,34/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;d5;s9d11;s10d12;s7d9;s8d10;d6s13;s11;s12;d19;d20;s21;s22;s13;;s26;;s28;d23;d24;d25;s14s23;s15s24;s16s26;s17s28;s18s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-6.0727,1.4927,0;-5.2096,1.9978,0;.868,-.4978,0;-6.9364,-5.0022,0;-6.0726,.4927,0;-4.3376,1.4978,0;;-6.0698,-4.5019,0;.868,1.5138,0;-5.1973,-6.0131,0;1.736,-.0012,0;-6.9433,-6.0021,0;-5.2005,-.0073,0;1.7374,1.0057,0;-6.0735,-6.5094,0;0,1.0057,0;-5.2003,-5.0073,0;-4.3286,.4927,0;2.6026,-.5032,0;-7.8128,-6.4991,0;3.4761,-.0036,0;-7.8198,-7.5053,0;3.4774,1.0034,0;-6.9499,-8.0125,0;-5.2005,-1.0073,0;-1.732,1.0005,0;-2.5966,.4979,0;-4.3344,-3.5073,0;-4.3344,-2.5073,0;4.3446,1.5014,0;-6.9552,-9.0125,0;-6.0665,-1.5074,0;2.6052,1.5109,0;-6.0728,-7.5135,0;-.8675,1.5031,0;-4.3343,-4.5073,0;-3.4611,-.0047,0;-4.3345,-1.5073,0;-6.5064,1.7414,0;-5.2118,2.4978,0;.8677,-.9978,0;-7.3685,-4.7507,0;-6.5052,.242,0;-3.906,1.7504,0;-.4327,-.2506,0;-6.069,-4.0019,0;.8678,2.0138,0;-4.7649,-6.2642,0;2.6012,-1.0032,0;-8.2444,-6.2466,0;3.9084,-.2548,0;-8.2542,-7.7529,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;-3.8344,-3.5073,0;-4.8344,-3.5073,0;-4.8344,-2.5073,0;-3.8344,-2.5073,0;
Duplicates	CHEMBL5198361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198361.sdf