CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191603 (105383)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey ZNOLGYFCFIVHQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.1222

PSA 35.53

MR 96.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.28727

PM7_Total_Energy_ev -3747.19811

PM7_Electronic_Energy_ev -31342.2739

PM7_Dipole_Debye 3.07962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 345.95

PM7_COSMO_Volue_cubic_ang 456.11

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.0897510782317

OPENEYE_Name (~{E})-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one

SMILES c1cc(c(cc1CCC(=O)C=CCCCCCCC)OC)OC

Canonical_SMILES CCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)OC

InChI 1/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3

InChI_3D 1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+

AuxInfo 1/0/N:10,11,12,16,18,20,19,17,14,8,7,13,1,15,2,3,4,9,5,6,21,22,23/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;;s4;s8;s9s13;s10;s14;s16;s17;s18s19;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;5.1954,-1.0088,0;3.4634,-1.0063,0;11.2627,2.4824,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;6.0622,-.51,0;2.5981,-.505,0;10.3959,1.9837,0;6.9289,-.0113,0;9.5292,1.4849,0;7.7957,.4875,0;8.6624,.9862,0;3.4619,-2.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3309,-.0075,0;5.1947,-1.5088,0;11.5121,2.049,0;11.0133,2.9158,0;11.6961,2.7318,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;5.8128,-.0767,0;6.3116,-.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;10.1466,2.4171,0;10.6453,1.5503,0;6.6796,.4221,0;7.1783,-.4447,0;9.2798,1.9183,0;9.7786,1.0516,0;8.0451,.0541,0;7.5463,.9208,0;8.4131,1.4196,0;8.9118,.5528,0;

Duplicates ChEBI191603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	ZNOLGYFCFIVHQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.1222
PSA	35.53
MR	96.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.28727
PM7_Total_Energy_ev	-3747.19811
PM7_Electronic_Energy_ev	-31342.2739
PM7_Dipole_Debye	3.07962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	345.95
PM7_COSMO_Volue_cubic_ang	456.11
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.0897510782317
OPENEYE_Name	(~{E})-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one
SMILES	c1cc(c(cc1CCC(=O)C=CCCCCCCC)OC)OC
Canonical_SMILES	CCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)OC
InChI	1/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3
InChI_3D	1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+
AuxInfo	1/0/N:10,11,12,16,18,20,19,17,14,8,7,13,1,15,2,3,4,9,5,6,21,22,23/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;;s4;s8;s9s13;s10;s14;s16;s17;s18s19;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;5.1954,-1.0088,0;3.4634,-1.0063,0;11.2627,2.4824,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;6.0622,-.51,0;2.5981,-.505,0;10.3959,1.9837,0;6.9289,-.0113,0;9.5292,1.4849,0;7.7957,.4875,0;8.6624,.9862,0;3.4619,-2.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3309,-.0075,0;5.1947,-1.5088,0;11.5121,2.049,0;11.0133,2.9158,0;11.6961,2.7318,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;5.8128,-.0767,0;6.3116,-.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;10.1466,2.4171,0;10.6453,1.5503,0;6.6796,.4221,0;7.1783,-.4447,0;9.2798,1.9183,0;9.7786,1.0516,0;8.0451,.0541,0;7.5463,.9208,0;8.4131,1.4196,0;8.9118,.5528,0;
Duplicates	ChEBI191603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191603.sdf