CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5654 (2422)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey WWHRTLINNBKCGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.2009

PSA 77.76

MR 74.9505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.26952

PM7_Total_Energy_ev -3239.33104

PM7_Electronic_Energy_ev -22054.72938

PM7_Dipole_Debye 6.22009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 274.41

PM7_COSMO_Volue_cubic_ang 305.21

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.052698683503493

OPENEYE_Name 2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde

SMILES c1c2c(c(c(c(c2C(C)C)O)O)C=O)c(cc1C)O

Canonical_SMILES O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C

InChI 1/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3

InChI_3D 1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3

AuxInfo 1/0/N:13,14,12,1,2,11,15,6,3,5,8,7,4,9,10,16,17,18,19/E:(1,2)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;s4;s1d2;s3;s2d4;d5;d7s9;s5;s6;;;s7s13s14;d11;s8;s9;s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8675,1.5032,0;1.5985,2.5097,0;3.5985,2.5151,0;2.5985,2.5124,0;3.4696,-1.999,0;.8676,-1.4978,0;4.3408,-.4979,0;4.9888,1.8833,0;.8679,2.0135,0;-.4327,-.2506,0;2.1706,-1.7488,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;2.5972,3.0124,0;.4345,-1.7477,0;4.7738,-.248,0;5.4219,1.6334,0;

Duplicates ChEBI5654

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	WWHRTLINNBKCGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.2009
PSA	77.76
MR	74.9505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.26952
PM7_Total_Energy_ev	-3239.33104
PM7_Electronic_Energy_ev	-22054.72938
PM7_Dipole_Debye	6.22009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	274.41
PM7_COSMO_Volue_cubic_ang	305.21
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.052698683503493
OPENEYE_Name	2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde
SMILES	c1c2c(c(c(c(c2C(C)C)O)O)C=O)c(cc1C)O
Canonical_SMILES	O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C
InChI	1/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
InChI_3D	1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
AuxInfo	1/0/N:13,14,12,1,2,11,15,6,3,5,8,7,4,9,10,16,17,18,19/E:(1,2)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;s4;s1d2;s3;s2d4;d5;d7s9;s5;s6;;;s7s13s14;d11;s8;s9;s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8675,1.5032,0;1.5985,2.5097,0;3.5985,2.5151,0;2.5985,2.5124,0;3.4696,-1.999,0;.8676,-1.4978,0;4.3408,-.4979,0;4.9888,1.8833,0;.8679,2.0135,0;-.4327,-.2506,0;2.1706,-1.7488,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;2.5972,3.0124,0;.4345,-1.7477,0;4.7738,-.248,0;5.4219,1.6334,0;
Duplicates	ChEBI5654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5654.sdf