CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181393 (96956)

Formula C₁₆H₁₈O₆

MW 306.31

InChIKey ZGJVTOWBZYBXKU-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.048

PSA 85.22

MR 82.0203

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.76905

PM7_Total_Energy_ev -3979.27361

PM7_Electronic_Energy_ev -28324.18948

PM7_Dipole_Debye 4.53768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 316.64

PM7_COSMO_Volue_cubic_ang 357.56

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.304255881575469

OPENEYE_Name 3-hydroxy-6-isopropoxy-7,8-dimethoxy-naphthalene-2-carboxylic acid

SMILES c1c2c(cc(c1C(=O)O)O)cc(c(c2OC)OC)OC(C)C

Canonical_SMILES COc1c(OC(C)C)cc2c(c1OC)cc(c(c2)O)C(=O)O

InChI 1/C16H18O6/c1-8(2)22-13-6-9-5-12(17)11(16(18)19)7-10(9)14(20-3)15(13)21-4/h5-8,17H,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H18O6/c1-8(2)22-13-6-9-5-12(17)11(16(18)19)7-10(9)14(20-3)15(13)21-4/h5-8,17H,1-4H3,(H,18,19)

AuxInfo 1/1/N:12,13,14,15,2,3,1,16,5,4,6,7,8,9,10,11,18,17,19,20,21,22/E:(1,2)(18,19)/F:12,13,14,15,2,3,1,16,5,4,6,7,8,9,10,11,18,19,17,20,21,22/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3s4;s1;s2d6;d3;s4;s8d9;s6;;;;;s12s13;d11;s7;s11;s9s14;s10s15;s8s16;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:.8679,1.5135,0;.8679,-.4978,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;5.3406,-1.498,0;4.3405,-2.4979,0;3.4632,3.0147,0;5.2056,1.0084,0;4.3406,-1.4979,0;-.8704,2.5032,0;-.8653,-.5012,0;-1.732,1.0007,0;2.5985,2.5124,0;4.3394,1.5081,0;4.3408,-.4979,0;.8679,2.0135,0;.8677,-.9978,0;2.6037,-.9989,0;5.3406,-1.998,0;5.3407,-.998,0;5.8406,-1.4981,0;4.8405,-2.498,0;3.8405,-2.4978,0;4.3405,-2.9979,0;3.7144,2.5824,0;3.2121,3.4471,0;3.8956,3.2659,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;3.8406,-1.4978,0;-.8646,-1.0012,0;-2.1658,1.2494,0;

Duplicates ChEBI181393

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.sdf

Formula	C₁₆H₁₈O₆
MW	306.31
InChIKey	ZGJVTOWBZYBXKU-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.048
PSA	85.22
MR	82.0203
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.76905
PM7_Total_Energy_ev	-3979.27361
PM7_Electronic_Energy_ev	-28324.18948
PM7_Dipole_Debye	4.53768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	316.64
PM7_COSMO_Volue_cubic_ang	357.56
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.304255881575469
OPENEYE_Name	3-hydroxy-6-isopropoxy-7,8-dimethoxy-naphthalene-2-carboxylic acid
SMILES	c1c2c(cc(c1C(=O)O)O)cc(c(c2OC)OC)OC(C)C
Canonical_SMILES	COc1c(OC(C)C)cc2c(c1OC)cc(c(c2)O)C(=O)O
InChI	1/C16H18O6/c1-8(2)22-13-6-9-5-12(17)11(16(18)19)7-10(9)14(20-3)15(13)21-4/h5-8,17H,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H18O6/c1-8(2)22-13-6-9-5-12(17)11(16(18)19)7-10(9)14(20-3)15(13)21-4/h5-8,17H,1-4H3,(H,18,19)
AuxInfo	1/1/N:12,13,14,15,2,3,1,16,5,4,6,7,8,9,10,11,18,17,19,20,21,22/E:(1,2)(18,19)/F:12,13,14,15,2,3,1,16,5,4,6,7,8,9,10,11,18,19,17,20,21,22/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3s4;s1;s2d6;d3;s4;s8d9;s6;;;;;s12s13;d11;s7;s11;s9s14;s10s15;s8s16;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:.8679,1.5135,0;.8679,-.4978,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;5.3406,-1.498,0;4.3405,-2.4979,0;3.4632,3.0147,0;5.2056,1.0084,0;4.3406,-1.4979,0;-.8704,2.5032,0;-.8653,-.5012,0;-1.732,1.0007,0;2.5985,2.5124,0;4.3394,1.5081,0;4.3408,-.4979,0;.8679,2.0135,0;.8677,-.9978,0;2.6037,-.9989,0;5.3406,-1.998,0;5.3407,-.998,0;5.8406,-1.4981,0;4.8405,-2.498,0;3.8405,-2.4978,0;4.3405,-2.9979,0;3.7144,2.5824,0;3.2121,3.4471,0;3.8956,3.2659,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;3.8406,-1.4978,0;-.8646,-1.0012,0;-2.1658,1.2494,0;
Duplicates	ChEBI181393
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181393.sdf