CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179572_t0 (95543)

Formula C₂₃H₃₆O₄

MW 376.54

InChIKey SRGFWRMSKPVJOD-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.7826

PSA 63.6

MR 112.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.60066

PM7_Total_Energy_ev -4493.20816

PM7_Electronic_Energy_ev -39627.09671

PM7_Dipole_Debye 4.02716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 412.51

PM7_COSMO_Volue_cubic_ang 523.29

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 2.222537720105881

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)hexadecane-3,5-dione

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

Canonical_SMILES CCCCCCCCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)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/h14,16-17,26H,3-13,15,18H2,1-2H3

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/h14,16-17,26H,3-13,15,18H2,1-2H3

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;s7s8;s7s11;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;d8;s5;s6s10;s1;s2;s3;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;s22;s23;s23;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;5.1969,-.0088,0;5.1493,-8.0709,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;6.0622,-.51,0;5.6506,-7.2056,0;6.9275,-1.0113,0;6.1518,-6.3403,0;7.7928,-1.5125,0;6.6531,-5.475,0;8.6581,-2.0138,0;7.1543,-4.6097,0;8.1568,-2.8791,0;7.6556,-3.7444,0;3.4619,-2.0063,0;5.1983,.9912,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7167,-7.8203,0;5.582,-8.3215,0;4.8987,-8.5035,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5795,-.9409,0;4.0808,-.0741,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8116,-.9427,0;6.3128,-.0774,0;6.0832,-7.4562,0;5.2179,-6.955,0;6.6769,-1.4439,0;7.1781,-.5786,0;6.5845,-6.5909,0;5.7192,-6.0897,0;7.5422,-1.9452,0;8.0434,-1.0799,0;7.0857,-5.7256,0;6.2204,-5.2244,0;9.0907,-2.2644,0;8.9087,-1.5812,0;7.587,-4.8603,0;6.7217,-4.3591,0;7.7242,-2.6285,0;8.5895,-3.1297,0;8.0882,-3.995,0;7.2229,-3.4938,0;-2.1673,1.7489,0;

Duplicates ChEBI179572_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.sdf

Formula	C₂₃H₃₆O₄
MW	376.54
InChIKey	SRGFWRMSKPVJOD-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.7826
PSA	63.6
MR	112.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.60066
PM7_Total_Energy_ev	-4493.20816
PM7_Electronic_Energy_ev	-39627.09671
PM7_Dipole_Debye	4.02716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	412.51
PM7_COSMO_Volue_cubic_ang	523.29
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	2.222537720105881
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)hexadecane-3,5-dione
SMILES	c1cc(c(cc1CCC(=O)CC(=O)CCCCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)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/h14,16-17,26H,3-13,15,18H2,1-2H3
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/h14,16-17,26H,3-13,15,18H2,1-2H3
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;s7s8;s7s11;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;d8;s5;s6s10;s1;s2;s3;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;s22;s23;s23;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;5.1969,-.0088,0;5.1493,-8.0709,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;6.0622,-.51,0;5.6506,-7.2056,0;6.9275,-1.0113,0;6.1518,-6.3403,0;7.7928,-1.5125,0;6.6531,-5.475,0;8.6581,-2.0138,0;7.1543,-4.6097,0;8.1568,-2.8791,0;7.6556,-3.7444,0;3.4619,-2.0063,0;5.1983,.9912,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7167,-7.8203,0;5.582,-8.3215,0;4.8987,-8.5035,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5795,-.9409,0;4.0808,-.0741,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8116,-.9427,0;6.3128,-.0774,0;6.0832,-7.4562,0;5.2179,-6.955,0;6.6769,-1.4439,0;7.1781,-.5786,0;6.5845,-6.5909,0;5.7192,-6.0897,0;7.5422,-1.9452,0;8.0434,-1.0799,0;7.0857,-5.7256,0;6.2204,-5.2244,0;9.0907,-2.2644,0;8.9087,-1.5812,0;7.587,-4.8603,0;6.7217,-4.3591,0;7.7242,-2.6285,0;8.5895,-3.1297,0;8.0882,-3.995,0;7.2229,-3.4938,0;-2.1673,1.7489,0;
Duplicates	ChEBI179572_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179572_t0.sdf