CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191967 (2534323)

Formula C₃₀H₂₄O₉

MW 528.51

InChIKey XHFQZVQJXXGERT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

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 4.58

logP 4.9014

PSA 114.41

MR 142.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.85414

PM7_Total_Energy_ev -6664.14305

PM7_Electronic_Energy_ev -63841.4553

PM7_Dipole_Debye 9.64208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 456.32

PM7_COSMO_Volue_cubic_ang 612.27

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.1917969227945675

OPENEYE_Name 2-(2-oxochromen-7-yl)oxyethyl 2-[2-(4-methyl-2-oxo-chromen-7-yl)oxyethoxy]benzoate

SMILES c1ccc(c(c1)C(=O)OCCOc2ccc3c(c2)oc(=O)cc3)OCCOc4ccc5c(c4)oc(=O)cc5C

Canonical_SMILES O=c1ccc2c(o1)cc(cc2)OCCOC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2C

InChI 1/C30H24O9/c1-19-16-29(32)39-27-18-22(9-10-23(19)27)34-12-14-36-25-5-3-2-4-24(25)30(33)37-15-13-35-21-8-6-20-7-11-28(31)38-26(20)17-21/h2-11,16-18H,12-15H2,1H3

InChI_3D 1S/C30H24O9/c1-19-16-29(32)39-27-18-22(9-10-23(19)27)34-12-14-36-25-5-3-2-4-24(25)30(33)37-15-13-35-21-8-6-20-7-11-28(31)38-26(20)17-21/h2-11,16-18H,12-15H2,1H3

AuxInfo 1/0/N:26,1,2,5,6,3,19,7,8,4,20,27,29,28,30,21,9,10,22,11,16,17,12,13,18,14,15,23,24,25,31,32,33,37,36,38,39,34,35/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;d5;s9d11;s10d12;s7d9;s8d10;d6s13;s11;d19;;s12d21;s20;s21;s13;s22;;s27;;s29;d23;d24;d25;s14s23;s15s24;s16s29;s17s27;s18s28;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-5.1812,-3.0151,0;-6.0516,-2.5228,0;.868,-.4978,0;-6.9483,3.9858,0;-4.3166,-2.5124,0;-6.0576,-1.5176,0;;-6.9425,2.9852,0;.868,1.5138,0;-8.6875,2.9748,0;1.736,-.0012,0;-7.8139,4.4866,0;-4.3226,-1.5073,0;1.7374,1.0057,0;-8.6851,3.9818,0;0,1.0057,0;-7.812,2.4798,0;-5.1931,-1.0047,0;2.6026,-.5032,0;3.4761,-.0036,0;-8.6863,5.9922,0;-7.8154,5.4881,0;3.4774,1.0034,0;-9.5576,5.4873,0;-3.4581,-1.0047,0;-6.9495,5.9883,0;-6.937,.9849,0;-6.0681,.4901,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;-10.4239,5.9867,0;-2.5906,-1.5021,0;2.6052,1.5109,0;-9.558,4.4782,0;-.8675,1.5031,0;-7.806,1.4798,0;-5.1991,-.0048,0;-3.4611,-.0047,0;-5.1782,-3.5151,0;-6.4828,-2.776,0;.8677,-.9978,0;-6.5159,4.2368,0;-3.8825,-2.7605,0;-6.4928,-1.2714,0;-.4327,-.2506,0;-6.5084,2.7371,0;.8678,2.0138,0;-9.1196,2.7234,0;2.6012,-1.0032,0;3.9084,-.2548,0;-8.6865,6.4922,0;-7.1996,6.4213,0;-6.6994,5.5553,0;-6.5165,6.2384,0;-7.1845,.5504,0;-6.6896,1.4194,0;-5.8206,.9246,0;-6.3155,.0556,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;

Duplicates CHEMBL5191967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.sdf

Formula	C₃₀H₂₄O₉
MW	528.51
InChIKey	XHFQZVQJXXGERT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
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	4.58
logP	4.9014
PSA	114.41
MR	142.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.85414
PM7_Total_Energy_ev	-6664.14305
PM7_Electronic_Energy_ev	-63841.4553
PM7_Dipole_Debye	9.64208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	456.32
PM7_COSMO_Volue_cubic_ang	612.27
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.1917969227945675
OPENEYE_Name	2-(2-oxochromen-7-yl)oxyethyl 2-[2-(4-methyl-2-oxo-chromen-7-yl)oxyethoxy]benzoate
SMILES	c1ccc(c(c1)C(=O)OCCOc2ccc3c(c2)oc(=O)cc3)OCCOc4ccc5c(c4)oc(=O)cc5C
Canonical_SMILES	O=c1ccc2c(o1)cc(cc2)OCCOC(=O)c1ccccc1OCCOc1ccc2c(c1)oc(=O)cc2C
InChI	1/C30H24O9/c1-19-16-29(32)39-27-18-22(9-10-23(19)27)34-12-14-36-25-5-3-2-4-24(25)30(33)37-15-13-35-21-8-6-20-7-11-28(31)38-26(20)17-21/h2-11,16-18H,12-15H2,1H3
InChI_3D	1S/C30H24O9/c1-19-16-29(32)39-27-18-22(9-10-23(19)27)34-12-14-36-25-5-3-2-4-24(25)30(33)37-15-13-35-21-8-6-20-7-11-28(31)38-26(20)17-21/h2-11,16-18H,12-15H2,1H3
AuxInfo	1/0/N:26,1,2,5,6,3,19,7,8,4,20,27,29,28,30,21,9,10,22,11,16,17,12,13,18,14,15,23,24,25,31,32,33,37,36,38,39,34,35/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;d5;s9d11;s10d12;s7d9;s8d10;d6s13;s11;d19;;s12d21;s20;s21;s13;s22;;s27;;s29;d23;d24;d25;s14s23;s15s24;s16s29;s17s27;s18s28;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-5.1812,-3.0151,0;-6.0516,-2.5228,0;.868,-.4978,0;-6.9483,3.9858,0;-4.3166,-2.5124,0;-6.0576,-1.5176,0;;-6.9425,2.9852,0;.868,1.5138,0;-8.6875,2.9748,0;1.736,-.0012,0;-7.8139,4.4866,0;-4.3226,-1.5073,0;1.7374,1.0057,0;-8.6851,3.9818,0;0,1.0057,0;-7.812,2.4798,0;-5.1931,-1.0047,0;2.6026,-.5032,0;3.4761,-.0036,0;-8.6863,5.9922,0;-7.8154,5.4881,0;3.4774,1.0034,0;-9.5576,5.4873,0;-3.4581,-1.0047,0;-6.9495,5.9883,0;-6.937,.9849,0;-6.0681,.4901,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;-10.4239,5.9867,0;-2.5906,-1.5021,0;2.6052,1.5109,0;-9.558,4.4782,0;-.8675,1.5031,0;-7.806,1.4798,0;-5.1991,-.0048,0;-3.4611,-.0047,0;-5.1782,-3.5151,0;-6.4828,-2.776,0;.8677,-.9978,0;-6.5159,4.2368,0;-3.8825,-2.7605,0;-6.4928,-1.2714,0;-.4327,-.2506,0;-6.5084,2.7371,0;.8678,2.0138,0;-9.1196,2.7234,0;2.6012,-1.0032,0;3.9084,-.2548,0;-8.6865,6.4922,0;-7.1996,6.4213,0;-6.6994,5.5553,0;-6.5165,6.2384,0;-7.1845,.5504,0;-6.6896,1.4194,0;-5.8206,.9246,0;-6.3155,.0556,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.3453,.0657,0;-2.8479,.9302,0;
Duplicates	CHEMBL5191967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191967.sdf