CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191431_s0 (105241)

Formula C₂₂H₃₆O₄

MW 364.52

InChIKey YCMYNWSNMYONMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 5.71

logP 5.0972

PSA 55.76

MR 108.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.39404

PM7_Total_Energy_ev -4370.20902

PM7_Electronic_Energy_ev -37822.92734

PM7_Dipole_Debye 5.26487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 414.91

PM7_COSMO_Volue_cubic_ang 508.61

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.157333438251116

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

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

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

InChI 1/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3

InChI_3D 1S/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:8,9,10,14,15,16,17,18,19,20,21,11,1,12,2,3,13,4,22,7,5,6,24,23,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7s11;s7;s8;s14;s15;s16;s17;s18;s19;s20;s13s21;d7;s22;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;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;12.9976,4.4799,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;12.1309,3.9812,0;11.2641,3.4824,0;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;13.247,4.0465,0;12.7483,4.9133,0;13.431,4.7293,0;-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;11.8815,4.4145,0;12.3803,3.5478,0;11.0148,3.9158,0;11.5135,3.049,0;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 ChEBI191431_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.sdf

Formula	C₂₂H₃₆O₄
MW	364.52
InChIKey	YCMYNWSNMYONMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	5.71
logP	5.0972
PSA	55.76
MR	108.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.39404
PM7_Total_Energy_ev	-4370.20902
PM7_Electronic_Energy_ev	-37822.92734
PM7_Dipole_Debye	5.26487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	414.91
PM7_COSMO_Volue_cubic_ang	508.61
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.157333438251116
OPENEYE_Name	(5~{S})-1-(3,4-dimethoxyphenyl)-5-hydroxy-tetradecan-3-one
SMILES	c1cc(c(cc1CCC(=O)CC(CCCCCCCCC)O)OC)OC
Canonical_SMILES	CCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)OC)O
InChI	1/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3
InChI_3D	1S/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:8,9,10,14,15,16,17,18,19,20,21,11,1,12,2,3,13,4,22,7,5,6,24,23,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7s11;s7;s8;s14;s15;s16;s17;s18;s19;s20;s13s21;d7;s22;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;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;12.9976,4.4799,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;12.1309,3.9812,0;11.2641,3.4824,0;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;13.247,4.0465,0;12.7483,4.9133,0;13.431,4.7293,0;-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;11.8815,4.4145,0;12.3803,3.5478,0;11.0148,3.9158,0;11.5135,3.049,0;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	ChEBI191431_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191431_s0.sdf