CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181024 (96742)

Formula C₂₅H₃₀O₆

MW 426.51

InChIKey NXAFAINHPNBMLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 6.1675

PSA 100.13

MR 123.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.63616

PM7_Total_Energy_ev -5247.84198

PM7_Electronic_Energy_ev -45191.59032

PM7_Dipole_Debye 3.41143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 467.7

PM7_COSMO_Volue_cubic_ang 526.88

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.6326125949596046

OPENEYE_Name 8-(2,4-dihydroxy-6-pentyl-phenoxy)-6-hydroxy-3-pentyl-isochromen-1-one

SMILES c1c2c(c(cc1O)Oc3c(cc(cc3O)O)CCCCC)c(=O)oc(c2)CCCCC

Canonical_SMILES CCCCCc1cc2cc(O)cc(c2c(=O)o1)Oc1c(O)cc(cc1CCCCC)O

InChI 1/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3

InChI_3D 1S/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3

AuxInfo 1/0/N:16,17,20,21,24,25,22,23,18,19,2,1,13,4,3,7,5,9,8,15,11,10,6,12,14,29,28,30,26,27,31/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;d2;s1d3;s2d4;s3d6;s4;s7d11;s5;s6;d13;;;s7;s15;s16;s17;s18;s19;s20s22;s21s23;d14;s14s15;s8;s9;s11;s10s12;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:.868,-.4978,0;-.8758,5.2709,0;0,1.0057,0;-1.7428,3.7681,0;1.736,-.0012,0;1.7374,1.0057,0;-.0051,4.7686,0;;-1.7402,4.7681,0;.868,1.5138,0;-.8721,3.2658,0;.0012,3.7635,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3168,7.2829,0;7.7995,-2.5152,0;.8593,5.2715,0;4.3408,-.5059,0;3.4524,6.78,0;6.9348,-2.0129,0;1.7236,5.7743,0;5.2055,-1.0082,0;2.588,6.2772,0;6.0702,-1.5105,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;-2.6064,5.2678,0;-.8747,2.2658,0;.8674,3.2638,0;.8677,-.9978,0;-.8767,5.7709,0;-.4338,1.2544,0;-2.1761,3.5185,0;2.6012,-1.0032,0;4.0653,7.7151,0;4.5682,6.8507,0;4.7489,7.5343,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;.6078,5.7037,0;1.1107,4.8393,0;4.0896,-.9383,0;4.5919,-.0736,0;3.7038,6.3479,0;3.201,7.2122,0;7.186,-1.5805,0;6.6837,-2.4452,0;1.4722,6.2065,0;1.9751,5.3421,0;4.9543,-1.4406,0;5.4566,-.5759,0;2.8394,5.845,0;2.3366,6.7094,0;6.3213,-1.0782,0;5.819,-1.9429,0;-.8646,-1.0013,0;-3.0394,5.0176,0;-1.3083,2.0169,0;

Duplicates ChEBI181024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.sdf

Formula	C₂₅H₃₀O₆
MW	426.51
InChIKey	NXAFAINHPNBMLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	6.1675
PSA	100.13
MR	123.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.63616
PM7_Total_Energy_ev	-5247.84198
PM7_Electronic_Energy_ev	-45191.59032
PM7_Dipole_Debye	3.41143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	467.7
PM7_COSMO_Volue_cubic_ang	526.88
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.6326125949596046
OPENEYE_Name	8-(2,4-dihydroxy-6-pentyl-phenoxy)-6-hydroxy-3-pentyl-isochromen-1-one
SMILES	c1c2c(c(cc1O)Oc3c(cc(cc3O)O)CCCCC)c(=O)oc(c2)CCCCC
Canonical_SMILES	CCCCCc1cc2cc(O)cc(c2c(=O)o1)Oc1c(O)cc(cc1CCCCC)O
InChI	1/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3
InChI_3D	1S/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3
AuxInfo	1/0/N:16,17,20,21,24,25,22,23,18,19,2,1,13,4,3,7,5,9,8,15,11,10,6,12,14,29,28,30,26,27,31/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;d2;s1d3;s2d4;s3d6;s4;s7d11;s5;s6;d13;;;s7;s15;s16;s17;s18;s19;s20s22;s21s23;d14;s14s15;s8;s9;s11;s10s12;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:.868,-.4978,0;-.8758,5.2709,0;0,1.0057,0;-1.7428,3.7681,0;1.736,-.0012,0;1.7374,1.0057,0;-.0051,4.7686,0;;-1.7402,4.7681,0;.868,1.5138,0;-.8721,3.2658,0;.0012,3.7635,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3168,7.2829,0;7.7995,-2.5152,0;.8593,5.2715,0;4.3408,-.5059,0;3.4524,6.78,0;6.9348,-2.0129,0;1.7236,5.7743,0;5.2055,-1.0082,0;2.588,6.2772,0;6.0702,-1.5105,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;-2.6064,5.2678,0;-.8747,2.2658,0;.8674,3.2638,0;.8677,-.9978,0;-.8767,5.7709,0;-.4338,1.2544,0;-2.1761,3.5185,0;2.6012,-1.0032,0;4.0653,7.7151,0;4.5682,6.8507,0;4.7489,7.5343,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;.6078,5.7037,0;1.1107,4.8393,0;4.0896,-.9383,0;4.5919,-.0736,0;3.7038,6.3479,0;3.201,7.2122,0;7.186,-1.5805,0;6.6837,-2.4452,0;1.4722,6.2065,0;1.9751,5.3421,0;4.9543,-1.4406,0;5.4566,-.5759,0;2.8394,5.845,0;2.3366,6.7094,0;6.3213,-1.0782,0;5.819,-1.9429,0;-.8646,-1.0013,0;-3.0394,5.0176,0;-1.3083,2.0169,0;
Duplicates	ChEBI181024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181024.sdf