CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188638 (102946)

Formula C₁₆H₁₈O₄

MW 274.32

InChIKey XOXRFBVTHNRDNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.5039

PSA 66.76

MR 79.4195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.78218

PM7_Total_Energy_ev -3388.92671

PM7_Electronic_Energy_ev -24220.17139

PM7_Dipole_Debye 4.72343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 289.03

PM7_COSMO_Volue_cubic_ang 326.76

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.218342291950887

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

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

Canonical_SMILES COc1c(O)c(C=O)c2c(c1C(C)C)cc(cc2O)C

InChI 1/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3

InChI_3D 1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3

AuxInfo 1/0/N:13,14,12,15,1,2,11,16,6,3,5,8,7,4,9,10,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s4;s1d2;s3;s2d4;d5;d7s9;s5;s6;;;;s7s13s14;d11;s8;s9;s10s15;s1;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;5.855,1.3835,0;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;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;2.5972,3.0124,0;.4345,-1.7477,0;4.3407,-.9979,0;

Duplicates ChEBI188638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.sdf

Formula	C₁₆H₁₈O₄
MW	274.32
InChIKey	XOXRFBVTHNRDNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.5039
PSA	66.76
MR	79.4195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.78218
PM7_Total_Energy_ev	-3388.92671
PM7_Electronic_Energy_ev	-24220.17139
PM7_Dipole_Debye	4.72343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	289.03
PM7_COSMO_Volue_cubic_ang	326.76
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.218342291950887
OPENEYE_Name	2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
SMILES	c1c2c(c(c(c(c2C(C)C)OC)O)C=O)c(cc1C)O
Canonical_SMILES	COc1c(O)c(C=O)c2c(c1C(C)C)cc(cc2O)C
InChI	1/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3
InChI_3D	1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3
AuxInfo	1/0/N:13,14,12,15,1,2,11,16,6,3,5,8,7,4,9,10,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s4;s1d2;s3;s2d4;d5;d7s9;s5;s6;;;;s7s13s14;d11;s8;s9;s10s15;s1;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;5.855,1.3835,0;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;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;2.5972,3.0124,0;.4345,-1.7477,0;4.3407,-.9979,0;
Duplicates	ChEBI188638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188638.sdf