CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4003_m2 (1622)

Formula C₂₃H₁₆O₆

MW 388.38

InChIKey WLJNZVDCPSBLRP-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.3914

PSA 115.06

MR 108.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.78858

PM7_Total_Energy_ev -4812.79202

PM7_Electronic_Energy_ev -38646.30893

PM7_Dipole_Debye 3.684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 364.35

PM7_COSMO_Volue_cubic_ang 428.65

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.3984304506017353

OPENEYE_Name 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid

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)/f/h26,28H

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:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,26,27,24,28,25,29/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:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,26,27,28,24,29,25/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)(26,28)(27,29)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;d9;d10;s13;s14;s15d17;s16d18;s15;s16;s17s18;d21;d22;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s26;s27;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;4.3406,-1.4979,0;.8564,6.5227,0;4.3394,1.5081,0;.8577,3.5167,0;5.2069,.002,0;-.0098,5.0228,0;-.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;5.6398,-.2481,0;-.4428,5.2728,0;

Duplicates ChEBI4003_m2;ChEBI7821_m2;ChEBI8655_m2;ChEBI50186;ChEBI93155_m2;ChEBI94823_m3;ChEBI124995_m3;ChEBI125140_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.sdf

Formula	C₂₃H₁₆O₆
MW	388.38
InChIKey	WLJNZVDCPSBLRP-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.3914
PSA	115.06
MR	108.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.78858
PM7_Total_Energy_ev	-4812.79202
PM7_Electronic_Energy_ev	-38646.30893
PM7_Dipole_Debye	3.684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	364.35
PM7_COSMO_Volue_cubic_ang	428.65
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.3984304506017353
OPENEYE_Name	4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid
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)/f/h26,28H
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:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,26,27,24,28,25,29/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:1,2,3,4,5,6,7,8,9,10,23,11,12,13,14,17,18,15,16,19,20,21,22,26,27,28,24,29,25/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)(26,28)(27,29)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;d9;d10;s13;s14;s15d17;s16d18;s15;s16;s17s18;d21;d22;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s26;s27;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;4.3406,-1.4979,0;.8564,6.5227,0;4.3394,1.5081,0;.8577,3.5167,0;5.2069,.002,0;-.0098,5.0228,0;-.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;5.6398,-.2481,0;-.4428,5.2728,0;
Duplicates	ChEBI4003_m2;ChEBI7821_m2;ChEBI8655_m2;ChEBI50186;ChEBI93155_m2;ChEBI94823_m3;ChEBI124995_m3;ChEBI125140_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4003_m2.sdf