CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179572_t1 (95544)

Formula C₂₃H₃₆O₄

MW 376.54

InChIKey IMWDULPAEANQJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 6.2653

PSA 66.76

MR 113.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.36476

PM7_Total_Energy_ev -4493.22419

PM7_Electronic_Energy_ev -39059.00384

PM7_Dipole_Debye 4.94098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 416.83

PM7_COSMO_Volue_cubic_ang 523.16

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.2853400735294116

OPENEYE_Name (~{Z})-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)hexadec-3-en-5-one

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

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

InChI 1/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-18,25-26H,3-13,15H2,1-2H3

InChI_3D 1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-18,25-26H,3-13,15H2,1-2H3/b21-18-

AuxInfo 1/0/N:9,10,15,17,19,21,23,22,20,18,16,14,11,1,13,2,3,12,4,8,7,5,6,25,24,26,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;w7s8;s7s11;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21s22;s7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;13.8658,5.9787,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;5.1983,.9912,0;12.9991,5.4799,0;6.0651,1.49,0;12.1323,4.9812,0;6.9318,1.9887,0;11.2656,4.4824,0;7.7986,2.4874,0;10.3988,3.9837,0;8.6653,2.9862,0;9.5321,3.4849,0;3.4619,-2.0063,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;14.1152,5.5453,0;13.6165,6.412,0;14.2992,6.228,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.7628,-.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;5.4477,.5578,0;4.949,1.4246,0;12.7497,5.9133,0;13.2485,5.0465,0;6.3145,1.0566,0;5.8157,1.9233,0;11.883,5.4145,0;12.3817,4.5478,0;7.1812,1.5553,0;6.6825,2.4221,0;11.0162,4.9158,0;11.515,4.049,0;8.048,2.0541,0;7.5492,2.9208,0;10.1495,4.4171,0;10.6482,3.5503,0;8.9147,2.5528,0;8.416,3.4196,0;9.2827,3.9183,0;9.7815,3.0516,0;3.8946,-2.2569,0;-2.1673,1.7489,0;

Duplicates ChEBI179572_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.sdf

Formula	C₂₃H₃₆O₄
MW	376.54
InChIKey	IMWDULPAEANQJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	6.2653
PSA	66.76
MR	113.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.36476
PM7_Total_Energy_ev	-4493.22419
PM7_Electronic_Energy_ev	-39059.00384
PM7_Dipole_Debye	4.94098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	416.83
PM7_COSMO_Volue_cubic_ang	523.16
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.2853400735294116
OPENEYE_Name	(~{Z})-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)hexadec-3-en-5-one
SMILES	c1cc(c(cc1CCC(=CC(=O)CCCCCCCCCCC)O)OC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)/C=C(/CCc1ccc(c(c1)OC)O)O
InChI	1/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-18,25-26H,3-13,15H2,1-2H3
InChI_3D	1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-18,25-26H,3-13,15H2,1-2H3/b21-18-
AuxInfo	1/0/N:9,10,15,17,19,21,23,22,20,18,16,14,11,1,13,2,3,12,4,8,7,5,6,25,24,26,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;w7s8;s7s11;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21s22;s7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;13.8658,5.9787,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;5.1983,.9912,0;12.9991,5.4799,0;6.0651,1.49,0;12.1323,4.9812,0;6.9318,1.9887,0;11.2656,4.4824,0;7.7986,2.4874,0;10.3988,3.9837,0;8.6653,2.9862,0;9.5321,3.4849,0;3.4619,-2.0063,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;14.1152,5.5453,0;13.6165,6.412,0;14.2992,6.228,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.7628,-.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;5.4477,.5578,0;4.949,1.4246,0;12.7497,5.9133,0;13.2485,5.0465,0;6.3145,1.0566,0;5.8157,1.9233,0;11.883,5.4145,0;12.3817,4.5478,0;7.1812,1.5553,0;6.6825,2.4221,0;11.0162,4.9158,0;11.515,4.049,0;8.048,2.0541,0;7.5492,2.9208,0;10.1495,4.4171,0;10.6482,3.5503,0;8.9147,2.5528,0;8.416,3.4196,0;9.2827,3.9183,0;9.7815,3.0516,0;3.8946,-2.2569,0;-2.1673,1.7489,0;
Duplicates	ChEBI179572_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t1.sdf