CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181490 (97022)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey ZMZIJISGTULHCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.633

PSA 53.99

MR 89.2505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.28129

PM7_Total_Energy_ev -3955.24256

PM7_Electronic_Energy_ev -29698.28836

PM7_Dipole_Debye 2.01888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 338.54

PM7_COSMO_Volue_cubic_ang 381.6

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.8406015951882844

OPENEYE_Name (~{E})-1-(1,3,6,8-tetramethoxy-2-naphthyl)but-2-en-1-one

SMILES c1c2cc(c(c(c2c(cc1OC)OC)OC)C(=O)C=CC)OC

Canonical_SMILES C/C=C/C(=O)c1c(OC)cc2c(c1OC)c(OC)cc(c2)OC

InChI 1/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3

InChI_3D 1S/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3/b7-6+

AuxInfo 1/0/N:14,15,16,17,18,12,11,1,2,3,4,7,13,8,9,5,6,10,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d3;d2s6;s3d5;s5d6;;w11;s6s11;s12;;;;;d13;s7s15;s8s16;s9s17;s10s18;s1;s2;s3;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.8679,1.5135,0;2.6012,1.5124,0;;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;5.2069,.002,0;6.0728,-.4981,0;4.3408,-.4979,0;6.9389,.0018,0;-1.732,1.0007,0;4.3391,2.5081,0;.0014,-1.9975,0;3.4696,-2.749,0;4.3407,-1.4979,0;-.8675,1.5032,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6036,-2.2489,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;5.2069,.502,0;6.0728,-.9981,0;7.1889,-.4312,0;6.689,.4348,0;7.3719,.2517,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;3.8391,2.508,0;4.8391,2.5083,0;4.339,3.0081,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;3.7196,-2.316,0;3.2195,-3.182,0;3.9025,-2.9991,0;

Duplicates ChEBI181490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	ZMZIJISGTULHCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.633
PSA	53.99
MR	89.2505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.28129
PM7_Total_Energy_ev	-3955.24256
PM7_Electronic_Energy_ev	-29698.28836
PM7_Dipole_Debye	2.01888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	338.54
PM7_COSMO_Volue_cubic_ang	381.6
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.8406015951882844
OPENEYE_Name	(~{E})-1-(1,3,6,8-tetramethoxy-2-naphthyl)but-2-en-1-one
SMILES	c1c2cc(c(c(c2c(cc1OC)OC)OC)C(=O)C=CC)OC
Canonical_SMILES	C/C=C/C(=O)c1c(OC)cc2c(c1OC)c(OC)cc(c2)OC
InChI	1/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3
InChI_3D	1S/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3/b7-6+
AuxInfo	1/0/N:14,15,16,17,18,12,11,1,2,3,4,7,13,8,9,5,6,10,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d3;d2s6;s3d5;s5d6;;w11;s6s11;s12;;;;;d13;s7s15;s8s16;s9s17;s10s18;s1;s2;s3;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.8679,1.5135,0;2.6012,1.5124,0;;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;5.2069,.002,0;6.0728,-.4981,0;4.3408,-.4979,0;6.9389,.0018,0;-1.732,1.0007,0;4.3391,2.5081,0;.0014,-1.9975,0;3.4696,-2.749,0;4.3407,-1.4979,0;-.8675,1.5032,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6036,-2.2489,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;5.2069,.502,0;6.0728,-.9981,0;7.1889,-.4312,0;6.689,.4348,0;7.3719,.2517,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;3.8391,2.508,0;4.8391,2.5083,0;4.339,3.0081,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;3.7196,-2.316,0;3.2195,-3.182,0;3.9025,-2.9991,0;
Duplicates	ChEBI181490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181490.sdf