CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192883 (106387)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey FADFGCOCHHNRHF-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 11

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.5994

PSA 46.53

MR 102.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.05546

PM7_Total_Energy_ev -3897.60954

PM7_Electronic_Energy_ev -32843.17556

PM7_Dipole_Debye 2.61042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 376.44

PM7_COSMO_Volue_cubic_ang 472.59

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.2002169455573886

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

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

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

InChI 1/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3

InChI_3D 1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+

AuxInfo 1/0/N:10,11,15,17,19,21,20,18,16,13,8,7,12,1,14,2,3,4,9,5,6,22,23,24/rA:56nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s8;s9s12;s10;s13;s15;s16;s17;s18;s19s20;d9;s5;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;s21;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;4.3272,-2.5075,0;3.4634,-1.0063,0;12.128,1.9812,0;.866,3.5104,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;11.2612,1.4824,0;6.0607,-1.51,0;10.3945,.9837,0;6.9275,-1.0113,0;9.5277,.4849,0;7.7942,-.5125,0;8.661,-.0138,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;4.3265,-3.0075,0;11.8786,2.4145,0;12.3774,1.5478,0;12.5614,2.2305,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.9446,-1.5754,0;5.4434,-2.4422,0;2.8487,-.0724,0;2.3475,-.9377,0;11.5106,1.049,0;11.0119,1.9158,0;5.8114,-1.0767,0;6.3101,-1.9434,0;10.6439,.5503,0;10.1451,1.4171,0;6.6781,-.5779,0;7.1769,-1.4447,0;9.7771,.0516,0;9.2784,.9183,0;7.5449,-.0792,0;8.0436,-.9459,0;8.9104,-.4472,0;8.4116,.4196,0;-2.1673,1.7489,0;

Duplicates ChEBI192883

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	FADFGCOCHHNRHF-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	11
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.5994
PSA	46.53
MR	102.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.05546
PM7_Total_Energy_ev	-3897.60954
PM7_Electronic_Energy_ev	-32843.17556
PM7_Dipole_Debye	2.61042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	376.44
PM7_COSMO_Volue_cubic_ang	472.59
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.2002169455573886
OPENEYE_Name	(~{E})-1-(4-hydroxy-3-methoxy-phenyl)tetradec-4-en-3-one
SMILES	c1cc(c(cc1CCC(=O)C=CCCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
InChI	1/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3
InChI_3D	1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
AuxInfo	1/0/N:10,11,15,17,19,21,20,18,16,13,8,7,12,1,14,2,3,4,9,5,6,22,23,24/rA:56nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s8;s9s12;s10;s13;s15;s16;s17;s18;s19s20;d9;s5;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;s21;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;4.3272,-2.5075,0;3.4634,-1.0063,0;12.128,1.9812,0;.866,3.5104,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;11.2612,1.4824,0;6.0607,-1.51,0;10.3945,.9837,0;6.9275,-1.0113,0;9.5277,.4849,0;7.7942,-.5125,0;8.661,-.0138,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;4.3265,-3.0075,0;11.8786,2.4145,0;12.3774,1.5478,0;12.5614,2.2305,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.9446,-1.5754,0;5.4434,-2.4422,0;2.8487,-.0724,0;2.3475,-.9377,0;11.5106,1.049,0;11.0119,1.9158,0;5.8114,-1.0767,0;6.3101,-1.9434,0;10.6439,.5503,0;10.1451,1.4171,0;6.6781,-.5779,0;7.1769,-1.4447,0;9.7771,.0516,0;9.2784,.9183,0;7.5449,-.0792,0;8.0436,-.9459,0;8.9104,-.4472,0;8.4116,.4196,0;-2.1673,1.7489,0;
Duplicates	ChEBI192883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192883.sdf