CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192219_s0 (105870)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey IKXQNPSOQKPFAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.317

PSA 55.76

MR 98.6308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.6255

PM7_Total_Energy_ev -4070.24866

PM7_Electronic_Energy_ev -32491.19619

PM7_Dipole_Debye 4.98613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 395.7

PM7_COSMO_Volue_cubic_ang 457.03

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.11470573544609

OPENEYE_Name (5~{S})-1-(3,4-dimethoxyphenyl)-5-hydroxy-dodecan-3-one

SMILES c1cc(c(cc1CCC(=O)CC(CCCCCCC)O)OC)OC

Canonical_SMILES CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)OC)O

InChI 1/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3

InChI_3D 1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:8,9,10,14,15,16,17,18,19,11,1,12,2,3,13,4,20,7,5,6,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7s11;s7;s8;s14;s15;s16;s17;s18;s13s19;d7;s20;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;11.2641,3.4824,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;10.3974,2.9837,0;9.5306,2.4849,0;8.6639,1.9862,0;7.7971,1.4874,0;6.9304,.9887,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;5.6956,-.8755,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.5135,3.049,0;11.0148,3.9158,0;11.6975,3.7318,0;-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;2.3475,-.9377,0;2.8487,-.0724,0;4.5795,-.9409,0;4.0808,-.0741,0;10.148,3.4171,0;10.6468,2.5503,0;9.2813,2.9183,0;9.78,2.0516,0;8.4145,2.4196,0;8.9133,1.5528,0;7.5478,1.9208,0;8.0465,1.0541,0;6.681,1.4221,0;7.1798,.5553,0;5.8143,.9233,0;6.313,.0566,0;4.9475,.4246,0;5.445,-1.3082,0;

Duplicates ChEBI192219_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	IKXQNPSOQKPFAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.317
PSA	55.76
MR	98.6308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.6255
PM7_Total_Energy_ev	-4070.24866
PM7_Electronic_Energy_ev	-32491.19619
PM7_Dipole_Debye	4.98613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	395.7
PM7_COSMO_Volue_cubic_ang	457.03
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.11470573544609
OPENEYE_Name	(5~{S})-1-(3,4-dimethoxyphenyl)-5-hydroxy-dodecan-3-one
SMILES	c1cc(c(cc1CCC(=O)CC(CCCCCCC)O)OC)OC
Canonical_SMILES	CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)OC)O
InChI	1/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3
InChI_3D	1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:8,9,10,14,15,16,17,18,19,11,1,12,2,3,13,4,20,7,5,6,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7s11;s7;s8;s14;s15;s16;s17;s18;s13s19;d7;s20;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;11.2641,3.4824,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;10.3974,2.9837,0;9.5306,2.4849,0;8.6639,1.9862,0;7.7971,1.4874,0;6.9304,.9887,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;5.6956,-.8755,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.5135,3.049,0;11.0148,3.9158,0;11.6975,3.7318,0;-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;2.3475,-.9377,0;2.8487,-.0724,0;4.5795,-.9409,0;4.0808,-.0741,0;10.148,3.4171,0;10.6468,2.5503,0;9.2813,2.9183,0;9.78,2.0516,0;8.4145,2.4196,0;8.9133,1.5528,0;7.5478,1.9208,0;8.0465,1.0541,0;6.681,1.4221,0;7.1798,.5553,0;5.8143,.9233,0;6.313,.0566,0;4.9475,.4246,0;5.445,-1.3082,0;
Duplicates	ChEBI192219_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192219_s0.sdf