CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107756 (8296)

Formula C₂₇H₂₀O₁₁

MW 520.45

InChIKey RLGXKSZPRPXIPH-NQLVYTRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.21

logP 3.7012

PSA 199.64

MR 133.187

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.97306

PM7_Total_Energy_ev -6834.91176

PM7_Electronic_Energy_ev -64532.53906

PM7_Dipole_Debye 6.46018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 418.49

PM7_COSMO_Volue_cubic_ang 562.47

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 4.004799695037427

OPENEYE_Name 3-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxo-xanthen-9-yl]phthalic acid

SMILES c1cc(c(c(c1)C(=O)O)C(=O)O)c2c3cc(c(cc3oc-4cc(=O)c(cc24)CCC(=O)O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cc2c(cc1O)oc1c(c2c2cccc(c2C(=O)O)C(=O)O)cc(c(=O)c1)CCC(=O)O

InChI 1/C27H20O11/c28-18-10-20-16(8-12(18)4-6-22(30)31)24(14-2-1-3-15(26(34)35)25(14)27(36)37)17-9-13(5-7-23(32)33)19(29)11-21(17)38-20/h1-3,8-11,28H,4-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/f/h30,32,34,36H

InChI_3D 1S/C27H20O11/c28-18-10-20-16(8-12(18)4-6-22(30)31)24(14-2-1-3-15(26(34)35)25(14)27(36)37)17-9-13(5-7-23(32)33)19(29)11-21(17)38-20/h1-3,8-11,28H,4-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)

AuxInfo 1/1/N:1,2,3,24,25,26,27,4,13,5,14,10,17,6,8,7,16,12,19,11,18,22,23,15,9,20,21,34,28,31,37,32,38,29,35,30,36,33/E:(30,31)(32,33)(34,35)(36,37)/F:1,2,3,24,25,26,27,4,13,5,14,10,17,6,8,7,16,12,19,11,18,22,23,15,9,20,21,34,28,37,31,38,32,35,29,36,30,33/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d3;d6s8;s4;d5s7;s5d10;;;s6s7;s13d15;d13;d14s16;s14s17;s8;s9;;;s10;s17;s22s24;s23s25;d19;d20;d21;d22;d23;s11s18;s12;s20;s21;s22;s23;s1;s2;s3;s4;s5;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;/rC:3.4646,3.7591,0;3.4672,2.7591,0;2.6001,4.2618,0;.8679,.5079,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7294,3.7595,0;1.7232,2.7544,0;;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.865,4.2623,0;.8571,2.2546,0;-2.6025,1.4924,0;7.8145,1.501,0;-.8675,.4975,0;6.0818,.5022,0;-1.735,.9949,0;6.9481,1.0016,0;6.0813,-1.5062,0;.8683,5.2623,0;.8568,1.2546,0;-2.6054,2.4924,0;8.6802,1.0004,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0026,3.7651,0;-.0088,2.7548,0;-3.467,.9898,0;7.8152,2.501,0;3.8977,4.009,0;3.9005,2.5096,0;2.601,4.7618,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-1.1162,.0637,0;-.6188,.9312,0;5.8321,.9354,0;6.3315,.069,0;-1.4863,1.4287,0;-1.9837,.5612,0;7.1978,.5684,0;6.6984,1.4348,0;-.8645,-2.007,0;-.4348,4.0165,0;-.4419,2.505,0;-3.9008,1.2386,0;8.2484,2.7507,0;

Duplicates CHEMBL107756

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.sdf

Formula	C₂₇H₂₀O₁₁
MW	520.45
InChIKey	RLGXKSZPRPXIPH-NQLVYTRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.21
logP	3.7012
PSA	199.64
MR	133.187
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.97306
PM7_Total_Energy_ev	-6834.91176
PM7_Electronic_Energy_ev	-64532.53906
PM7_Dipole_Debye	6.46018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	418.49
PM7_COSMO_Volue_cubic_ang	562.47
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	4.004799695037427
OPENEYE_Name	3-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxo-xanthen-9-yl]phthalic acid
SMILES	c1cc(c(c(c1)C(=O)O)C(=O)O)c2c3cc(c(cc3oc-4cc(=O)c(cc24)CCC(=O)O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cc2c(cc1O)oc1c(c2c2cccc(c2C(=O)O)C(=O)O)cc(c(=O)c1)CCC(=O)O
InChI	1/C27H20O11/c28-18-10-20-16(8-12(18)4-6-22(30)31)24(14-2-1-3-15(26(34)35)25(14)27(36)37)17-9-13(5-7-23(32)33)19(29)11-21(17)38-20/h1-3,8-11,28H,4-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/f/h30,32,34,36H
InChI_3D	1S/C27H20O11/c28-18-10-20-16(8-12(18)4-6-22(30)31)24(14-2-1-3-15(26(34)35)25(14)27(36)37)17-9-13(5-7-23(32)33)19(29)11-21(17)38-20/h1-3,8-11,28H,4-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
AuxInfo	1/1/N:1,2,3,24,25,26,27,4,13,5,14,10,17,6,8,7,16,12,19,11,18,22,23,15,9,20,21,34,28,31,37,32,38,29,35,30,36,33/E:(30,31)(32,33)(34,35)(36,37)/F:1,2,3,24,25,26,27,4,13,5,14,10,17,6,8,7,16,12,19,11,18,22,23,15,9,20,21,34,28,37,31,38,32,35,29,36,30,33/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d3;d6s8;s4;d5s7;s5d10;;;s6s7;s13d15;d13;d14s16;s14s17;s8;s9;;;s10;s17;s22s24;s23s25;d19;d20;d21;d22;d23;s11s18;s12;s20;s21;s22;s23;s1;s2;s3;s4;s5;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;/rC:3.4646,3.7591,0;3.4672,2.7591,0;2.6001,4.2618,0;.8679,.5079,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7294,3.7595,0;1.7232,2.7544,0;;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.865,4.2623,0;.8571,2.2546,0;-2.6025,1.4924,0;7.8145,1.501,0;-.8675,.4975,0;6.0818,.5022,0;-1.735,.9949,0;6.9481,1.0016,0;6.0813,-1.5062,0;.8683,5.2623,0;.8568,1.2546,0;-2.6054,2.4924,0;8.6802,1.0004,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0026,3.7651,0;-.0088,2.7548,0;-3.467,.9898,0;7.8152,2.501,0;3.8977,4.009,0;3.9005,2.5096,0;2.601,4.7618,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-1.1162,.0637,0;-.6188,.9312,0;5.8321,.9354,0;6.3315,.069,0;-1.4863,1.4287,0;-1.9837,.5612,0;7.1978,.5684,0;6.6984,1.4348,0;-.8645,-2.007,0;-.4348,4.0165,0;-.4419,2.505,0;-3.9008,1.2386,0;8.2484,2.7507,0;
Duplicates	CHEMBL107756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107756.sdf