CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8688_m2 (3899)

Formula C₂₃H₁₄O₆

MW 386.36

InChIKey WLJNZVDCPSBLRP-YYETUZPINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.3914

PSA 115.06

MR 108.872

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.70209

PM7_Total_Energy_ev -4788.32524

PM7_Electronic_Energy_ev -37718.43658

PM7_Dipole_Debye 5.06647

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.32

PM7_LUMO_Energy_ev 4.169

PM7_COSMO_Area_square_ang 359.01

PM7_COSMO_Volue_cubic_ang 423.18

PM7_Electron_Affinity_ev -4.169

PM7_Ionization_Energy_ev 3.32

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev 0.4245

PM7_Electronigativity_ev -0.4245

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 0.024061990920016024

OPENEYE_Name 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate

SMILES c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)[O-])O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O

InChI 1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2/fC23H14O6/q-2

InChI_3D 1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,28,29,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;d9;d10;s13;s14;s15d17;s16d18;s15;s16;s17s18;s21;s22;d21;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s28;s29;/rC:;5.1971,5.0248,0;0,1.0057,0;5.1971,4.0191,0;.8679,-.4978,0;4.3292,5.5226,0;.8679,1.5135,0;4.3292,3.5113,0;2.6038,-.4989,0;2.5933,5.5237,0;1.7371,0,0;3.46,5.0248,0;1.7358,1.0057,0;3.4613,4.0191,0;3.4748,.0022,0;1.7223,5.0226,0;2.6012,1.5124,0;2.5959,3.5124,0;3.4735,1.0079,0;1.7236,4.0169,0;4.3408,-.4979,0;.8563,5.5227,0;2.5985,2.5124,0;5.2069,.002,0;-.0098,5.0228,0;4.3406,-1.4979,0;.8564,6.5227,0;4.3394,1.5081,0;.8577,3.5167,0;-.4327,-.2506,0;5.6297,5.2754,0;-.4337,1.2544,0;5.6308,3.7703,0;.8677,-.9978,0;4.3293,6.0226,0;.8679,2.0135,0;4.3292,3.0113,0;2.6037,-.9989,0;2.5933,6.0237,0;2.0985,2.5111,0;3.0985,2.5137,0;4.3393,2.0081,0;.8578,3.0167,0;

Duplicates ChEBI8688_m2;ChEBI31680_m2;ChEBI50187

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.sdf

Formula	C₂₃H₁₄O₆
MW	386.36
InChIKey	WLJNZVDCPSBLRP-YYETUZPINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.3914
PSA	115.06
MR	108.872
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.70209
PM7_Total_Energy_ev	-4788.32524
PM7_Electronic_Energy_ev	-37718.43658
PM7_Dipole_Debye	5.06647
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.32
PM7_LUMO_Energy_ev	4.169
PM7_COSMO_Area_square_ang	359.01
PM7_COSMO_Volue_cubic_ang	423.18
PM7_Electron_Affinity_ev	-4.169
PM7_Ionization_Energy_ev	3.32
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	0.4245
PM7_Electronigativity_ev	-0.4245
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	0.024061990920016024
OPENEYE_Name	4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate
SMILES	c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)[O-])O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O
InChI	1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2/fC23H14O6/q-2
InChI_3D	1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,28,29,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;d9;d10;s13;s14;s15d17;s16d18;s15;s16;s17s18;s21;s22;d21;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s28;s29;/rC:;5.1971,5.0248,0;0,1.0057,0;5.1971,4.0191,0;.8679,-.4978,0;4.3292,5.5226,0;.8679,1.5135,0;4.3292,3.5113,0;2.6038,-.4989,0;2.5933,5.5237,0;1.7371,0,0;3.46,5.0248,0;1.7358,1.0057,0;3.4613,4.0191,0;3.4748,.0022,0;1.7223,5.0226,0;2.6012,1.5124,0;2.5959,3.5124,0;3.4735,1.0079,0;1.7236,4.0169,0;4.3408,-.4979,0;.8563,5.5227,0;2.5985,2.5124,0;5.2069,.002,0;-.0098,5.0228,0;4.3406,-1.4979,0;.8564,6.5227,0;4.3394,1.5081,0;.8577,3.5167,0;-.4327,-.2506,0;5.6297,5.2754,0;-.4337,1.2544,0;5.6308,3.7703,0;.8677,-.9978,0;4.3293,6.0226,0;.8679,2.0135,0;4.3292,3.0113,0;2.6037,-.9989,0;2.5933,6.0237,0;2.0985,2.5111,0;3.0985,2.5137,0;4.3393,2.0081,0;.8578,3.0167,0;
Duplicates	ChEBI8688_m2;ChEBI31680_m2;ChEBI50187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8688_m2.sdf