CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195470 (108541)

Formula C₁₉H₂₉O₄

MW 321.44

InChIKey JADNNPHULVGMOH-WPAPGBGXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.7982

PSA 77.76

MR 95.0688

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.05911

PM7_Total_Energy_ev -3909.90269

PM7_Electronic_Energy_ev -27815.6724

PM7_Dipole_Debye 39.58339

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.41

PM7_LUMO_Energy_ev 1.636

PM7_COSMO_Area_square_ang 400.8

PM7_COSMO_Volue_cubic_ang 426.99

PM7_Electron_Affinity_ev -1.636

PM7_Ionization_Energy_ev 4.41

PM7_Energy_Gap_ev 6.046

PM7_Global_Hardness_ev 3.023

PM7_Global_Softness_ev 0.33079722130334105

PM7_Chemical_Potential_ev -1.387

PM7_Electronigativity_ev 1.387

PM7_Back_Donation_Energy_ev -0.75575

PM7_Electrophilicity_ev 0.31818871981475355

OPENEYE_Name 7-(4-hexyl-3,5-dihydroxy-phenyl)heptanoate

SMILES c1c(cc(c(c1O)CCCCCC)O)CCCCCCC(=O)[O-]

Canonical_SMILES CCCCCCc1c(O)cc(cc1O)CCCCCCC(=O)O

InChI 1/C19H30O4/c1-2-3-4-8-11-16-17(20)13-15(14-18(16)21)10-7-5-6-9-12-19(22)23/h13-14,20-21H,2-12H2,1H3,(H,22,23)/p-1/fC19H29O4/q-1

InChI_3D 1S/C19H30O4/c1-2-3-4-8-11-16-17(20)13-15(14-18(16)21)10-7-5-6-9-12-19(22)23/h13-14,20-21H,2-12H2,1H3,(H,22,23)

AuxInfo 1/1/N:8,12,16,18,17,19,13,14,15,9,10,11,1,2,3,4,5,6,7,22,23,20,21/E:(13,14)(17,18)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s7;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9246,-3.0113,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-6.0593,-2.51,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-5.194,-2.0088,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-6.9231,-4.0113,0;-7.7913,-2.5126,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI195470

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.sdf

Formula	C₁₉H₂₉O₄
MW	321.44
InChIKey	JADNNPHULVGMOH-WPAPGBGXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.7982
PSA	77.76
MR	95.0688
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.05911
PM7_Total_Energy_ev	-3909.90269
PM7_Electronic_Energy_ev	-27815.6724
PM7_Dipole_Debye	39.58339
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.41
PM7_LUMO_Energy_ev	1.636
PM7_COSMO_Area_square_ang	400.8
PM7_COSMO_Volue_cubic_ang	426.99
PM7_Electron_Affinity_ev	-1.636
PM7_Ionization_Energy_ev	4.41
PM7_Energy_Gap_ev	6.046
PM7_Global_Hardness_ev	3.023
PM7_Global_Softness_ev	0.33079722130334105
PM7_Chemical_Potential_ev	-1.387
PM7_Electronigativity_ev	1.387
PM7_Back_Donation_Energy_ev	-0.75575
PM7_Electrophilicity_ev	0.31818871981475355
OPENEYE_Name	7-(4-hexyl-3,5-dihydroxy-phenyl)heptanoate
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCCc1c(O)cc(cc1O)CCCCCCC(=O)O
InChI	1/C19H30O4/c1-2-3-4-8-11-16-17(20)13-15(14-18(16)21)10-7-5-6-9-12-19(22)23/h13-14,20-21H,2-12H2,1H3,(H,22,23)/p-1/fC19H29O4/q-1
InChI_3D	1S/C19H30O4/c1-2-3-4-8-11-16-17(20)13-15(14-18(16)21)10-7-5-6-9-12-19(22)23/h13-14,20-21H,2-12H2,1H3,(H,22,23)
AuxInfo	1/1/N:8,12,16,18,17,19,13,14,15,9,10,11,1,2,3,4,5,6,7,22,23,20,21/E:(13,14)(17,18)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s7;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9246,-3.0113,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-6.0593,-2.51,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-5.194,-2.0088,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-6.9231,-4.0113,0;-7.7913,-2.5126,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI195470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195470.sdf