CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181301 (96906)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey NSNGIRMJTMEZBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7647

PSA 60.44

MR 87.072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.7774

PM7_Total_Energy_ev -3879.64014

PM7_Electronic_Energy_ev -31804.36164

PM7_Dipole_Debye 2.76415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 298.87

PM7_COSMO_Volue_cubic_ang 367.95

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.6005

PM7_Electronigativity_ev 5.6005

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.6861676166412036

OPENEYE_Name (1~{S},12~{S},13~{S},16~{R},18~{S})-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde

SMILES c1ccc2c(c1)C(=O)C3=CC4C5CCC4(OC3(C2=O)C5(C=O)C)C

Canonical_SMILES O=C[C@@]1(C)[C@H]2CC[C@@]3([C@H]2C=C2[C@]1(O3)C(=O)c1ccccc1C2=O)C

InChI 1/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3

InChI_3D 1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,12,13,7,11,5,6,15,14,10,8,9,17,18,16,23,21,22,24/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;d7s8;;;s12;s7;s12s14;s9s10;s11s15s16;s13s14;s17;s18;d8;d9;d11;s16s18;s1;s2;s3;s4;s7;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;4,1.732,0;2.5,.866,0;1.5,2.5981,0;3,1.732,0;3.3039,5.1875,0;5.5827,3.8005,0;4.6691,4.2072,0;4.5,2.5981,0;5.4781,2.806,0;2.5,2.5981,0;3,3.4641,0;4,3.4641,0;2.0603,3.8061,0;3.5,2.5981,0;3,0,0;1,3.4641,0;2.5378,5.8303,0;3,3.4641,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.25,1.299,0;3.7737,5.3585,0;5.7372,4.276,0;6.0717,3.6966,0;4.2646,4.5011,0;4.9191,4.6403,0;4.7939,2.1936,0;5.8127,2.4344,0;1.8893,3.3363,0;1.5905,3.9771,0;2.2313,4.276,0;3.067,2.8481,0;3.933,2.3481,0;3.25,2.1651,0;

Duplicates ChEBI181301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	NSNGIRMJTMEZBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7647
PSA	60.44
MR	87.072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.7774
PM7_Total_Energy_ev	-3879.64014
PM7_Electronic_Energy_ev	-31804.36164
PM7_Dipole_Debye	2.76415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	298.87
PM7_COSMO_Volue_cubic_ang	367.95
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.6005
PM7_Electronigativity_ev	5.6005
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.6861676166412036
OPENEYE_Name	(1~{S},12~{S},13~{S},16~{R},18~{S})-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde
SMILES	c1ccc2c(c1)C(=O)C3=CC4C5CCC4(OC3(C2=O)C5(C=O)C)C
Canonical_SMILES	O=C[C@@]1(C)[C@H]2CC[C@@]3([C@H]2C=C2[C@]1(O3)C(=O)c1ccccc1C2=O)C
InChI	1/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3
InChI_3D	1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,12,13,7,11,5,6,15,14,10,8,9,17,18,16,23,21,22,24/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;d7s8;;;s12;s7;s12s14;s9s10;s11s15s16;s13s14;s17;s18;d8;d9;d11;s16s18;s1;s2;s3;s4;s7;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;4,1.732,0;2.5,.866,0;1.5,2.5981,0;3,1.732,0;3.3039,5.1875,0;5.5827,3.8005,0;4.6691,4.2072,0;4.5,2.5981,0;5.4781,2.806,0;2.5,2.5981,0;3,3.4641,0;4,3.4641,0;2.0603,3.8061,0;3.5,2.5981,0;3,0,0;1,3.4641,0;2.5378,5.8303,0;3,3.4641,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.25,1.299,0;3.7737,5.3585,0;5.7372,4.276,0;6.0717,3.6966,0;4.2646,4.5011,0;4.9191,4.6403,0;4.7939,2.1936,0;5.8127,2.4344,0;1.8893,3.3363,0;1.5905,3.9771,0;2.2313,4.276,0;3.067,2.8481,0;3.933,2.3481,0;3.25,2.1651,0;
Duplicates	ChEBI181301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181301.sdf