CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188561 (102864)

Formula C₂₅H₃₂O₇

MW 444.52

InChIKey QNGAJXWLOOFLKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.3706

PSA 124.29

MR 123.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.33445

PM7_Total_Energy_ev -5571.30035

PM7_Electronic_Energy_ev -44408.79793

PM7_Dipole_Debye 2.50472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 490.56

PM7_COSMO_Volue_cubic_ang 554.35

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.763625561700657

OPENEYE_Name [3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] acetate

SMILES c1cc(c(c(c1)OC(=O)C)CCCCCCCCCCC(=O)c2c(cc(cc2O)O)O)O

Canonical_SMILES CC(=O)Oc1cccc(c1CCCCCCCCCCC(=O)c1c(O)cc(cc1O)O)O

InChI 1/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3

InChI_3D 1S/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3

AuxInfo 1/0/N:15,24,25,22,23,20,21,18,19,1,16,17,2,3,4,5,14,10,7,8,13,11,12,9,6,27,29,28,26,30,31,32/E:(15,16)(22,23)(30,31)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d3s7;d4s5;s4d6;d5s6;s6;;s14;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23s24;d13;d14;s8;s10;s11;s12;s9s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;13.0096,6.4721,0;12.142,4.9695,0;11.2745,6.472,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;13.0125,5.4721,0;12.145,6.9746,0;11.2686,5.4669,0;10.41,6.9746,0;-.866,3.5104,0;-1.7321,3.0104,0;1.735,2.0001,0;9.5425,6.4771,0;2.6025,2.4976,0;8.675,5.9797,0;3.47,2.995,0;7.8075,5.4822,0;4.3375,3.4925,0;6.94,4.9848,0;5.205,3.9899,0;6.0725,4.4874,0;10.4129,7.9746,0;-.866,4.5104,0;1.7328,-.0038,0;13.8793,4.9733,0;12.1465,7.9746,0;10.4026,4.9669,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;13.4426,6.7221,0;12.1435,4.4695,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;9.7912,6.0434,0;9.2937,6.9109,0;2.3538,2.9313,0;2.8512,2.0638,0;8.9237,5.5459,0;8.4263,6.4134,0;3.2213,3.4288,0;3.7187,2.5613,0;8.0562,5.0485,0;7.5588,5.916,0;4.0888,3.9262,0;4.5862,3.0587,0;7.1887,4.551,0;6.6913,5.4185,0;4.9563,4.4237,0;5.4537,3.5562,0;6.3212,4.0536,0;5.8238,4.9211,0;2.1662,.2456,0;14.3119,5.2239,0;11.7138,8.2252,0;10.4026,4.4669,0;

Duplicates ChEBI188561

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.sdf

Formula	C₂₅H₃₂O₇
MW	444.52
InChIKey	QNGAJXWLOOFLKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.3706
PSA	124.29
MR	123.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.33445
PM7_Total_Energy_ev	-5571.30035
PM7_Electronic_Energy_ev	-44408.79793
PM7_Dipole_Debye	2.50472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	490.56
PM7_COSMO_Volue_cubic_ang	554.35
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.763625561700657
OPENEYE_Name	[3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] acetate
SMILES	c1cc(c(c(c1)OC(=O)C)CCCCCCCCCCC(=O)c2c(cc(cc2O)O)O)O
Canonical_SMILES	CC(=O)Oc1cccc(c1CCCCCCCCCCC(=O)c1c(O)cc(cc1O)O)O
InChI	1/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3
InChI_3D	1S/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3
AuxInfo	1/0/N:15,24,25,22,23,20,21,18,19,1,16,17,2,3,4,5,14,10,7,8,13,11,12,9,6,27,29,28,26,30,31,32/E:(15,16)(22,23)(30,31)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d3s7;d4s5;s4d6;d5s6;s6;;s14;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23s24;d13;d14;s8;s10;s11;s12;s9s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;13.0096,6.4721,0;12.142,4.9695,0;11.2745,6.472,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;13.0125,5.4721,0;12.145,6.9746,0;11.2686,5.4669,0;10.41,6.9746,0;-.866,3.5104,0;-1.7321,3.0104,0;1.735,2.0001,0;9.5425,6.4771,0;2.6025,2.4976,0;8.675,5.9797,0;3.47,2.995,0;7.8075,5.4822,0;4.3375,3.4925,0;6.94,4.9848,0;5.205,3.9899,0;6.0725,4.4874,0;10.4129,7.9746,0;-.866,4.5104,0;1.7328,-.0038,0;13.8793,4.9733,0;12.1465,7.9746,0;10.4026,4.9669,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;13.4426,6.7221,0;12.1435,4.4695,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;9.7912,6.0434,0;9.2937,6.9109,0;2.3538,2.9313,0;2.8512,2.0638,0;8.9237,5.5459,0;8.4263,6.4134,0;3.2213,3.4288,0;3.7187,2.5613,0;8.0562,5.0485,0;7.5588,5.916,0;4.0888,3.9262,0;4.5862,3.0587,0;7.1887,4.551,0;6.6913,5.4185,0;4.9563,4.4237,0;5.4537,3.5562,0;6.3212,4.0536,0;5.8238,4.9211,0;2.1662,.2456,0;14.3119,5.2239,0;11.7138,8.2252,0;10.4026,4.4669,0;
Duplicates	ChEBI188561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188561.sdf