CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190807_s0 (104693)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey XSLAWFMJLBIOGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.5702

PSA 66.76

MR 103.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.93028

PM7_Total_Energy_ev -4192.79383

PM7_Electronic_Energy_ev -35262.96047

PM7_Dipole_Debye 3.43416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 387.24

PM7_COSMO_Volue_cubic_ang 490.17

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.3817955576785286

OPENEYE_Name (~{E},6~{S})-6-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradec-4-en-3-one

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

Canonical_SMILES CCCCCCCC[C@@H](/C=C/C(=O)CCc1ccc(c(c1)OC)O)O

InChI 1/C21H32O4/c1-3-4-5-6-7-8-9-18(22)13-14-19(23)12-10-17-11-15-20(24)21(16-17)25-2/h11,13-16,18,22,24H,3-10,12H2,1-2H3

InChI_3D 1S/C21H32O4/c1-3-4-5-6-7-8-9-18(22)13-14-19(23)12-10-17-11-15-20(24)21(16-17)25-2/h11,13-16,18,22,24H,3-10,12H2,1-2H3/b14-13+/t18-/m0/s1

AuxInfo 1/0/N:10,11,14,15,16,17,18,19,20,12,1,13,8,7,2,3,4,21,9,5,6,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s9s12;s10;s14;s15;s16;s17;s18;s19;s8s20;d9;s5;s21;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;4.3316,.4925,0;3.4634,-1.0063,0;12.1323,4.9812,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;11.2656,4.4824,0;10.3988,3.9837,0;9.5321,3.4849,0;8.6653,2.9862,0;7.7986,2.4874,0;6.9318,1.9887,0;6.0651,1.49,0;5.1983,.9912,0;3.4619,-2.0063,0;-1.735,2.0001,0;4.6996,1.858,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7628,-.7582,0;3.8989,.7431,0;12.3817,4.5478,0;11.883,5.4145,0;12.5657,5.2305,0;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;11.0162,4.9158,0;11.515,4.049,0;10.1495,4.4171,0;10.6482,3.5503,0;9.2827,3.9183,0;9.7815,3.0516,0;8.416,3.4196,0;8.9147,2.5528,0;7.5492,2.9208,0;8.048,2.0541,0;6.6825,2.4221,0;7.1812,1.5553,0;5.8157,1.9233,0;6.3145,1.0566,0;5.4477,.5578,0;-2.1673,1.7489,0;4.1996,1.8587,0;

Duplicates ChEBI190807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	XSLAWFMJLBIOGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.5702
PSA	66.76
MR	103.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.93028
PM7_Total_Energy_ev	-4192.79383
PM7_Electronic_Energy_ev	-35262.96047
PM7_Dipole_Debye	3.43416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	387.24
PM7_COSMO_Volue_cubic_ang	490.17
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.3817955576785286
OPENEYE_Name	(~{E},6~{S})-6-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradec-4-en-3-one
SMILES	c1cc(c(cc1CCC(=O)C=CC(CCCCCCCC)O)OC)O
Canonical_SMILES	CCCCCCCC[C@@H](/C=C/C(=O)CCc1ccc(c(c1)OC)O)O
InChI	1/C21H32O4/c1-3-4-5-6-7-8-9-18(22)13-14-19(23)12-10-17-11-15-20(24)21(16-17)25-2/h11,13-16,18,22,24H,3-10,12H2,1-2H3
InChI_3D	1S/C21H32O4/c1-3-4-5-6-7-8-9-18(22)13-14-19(23)12-10-17-11-15-20(24)21(16-17)25-2/h11,13-16,18,22,24H,3-10,12H2,1-2H3/b14-13+/t18-/m0/s1
AuxInfo	1/0/N:10,11,14,15,16,17,18,19,20,12,1,13,8,7,2,3,4,21,9,5,6,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s9s12;s10;s14;s15;s16;s17;s18;s19;s8s20;d9;s5;s21;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;4.3316,.4925,0;3.4634,-1.0063,0;12.1323,4.9812,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;11.2656,4.4824,0;10.3988,3.9837,0;9.5321,3.4849,0;8.6653,2.9862,0;7.7986,2.4874,0;6.9318,1.9887,0;6.0651,1.49,0;5.1983,.9912,0;3.4619,-2.0063,0;-1.735,2.0001,0;4.6996,1.858,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7628,-.7582,0;3.8989,.7431,0;12.3817,4.5478,0;11.883,5.4145,0;12.5657,5.2305,0;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;11.0162,4.9158,0;11.515,4.049,0;10.1495,4.4171,0;10.6482,3.5503,0;9.2827,3.9183,0;9.7815,3.0516,0;8.416,3.4196,0;8.9147,2.5528,0;7.5492,2.9208,0;8.048,2.0541,0;6.6825,2.4221,0;7.1812,1.5553,0;5.8157,1.9233,0;6.3145,1.0566,0;5.4477,.5578,0;-2.1673,1.7489,0;4.1996,1.8587,0;
Duplicates	ChEBI190807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190807_s0.sdf