CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186336 (100876)

Formula C₃₀H₃₆O₄

MW 460.61

InChIKey HBTGYTAWTFVIRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 4.62

logP 7.351

PSA 74.6

MR 141.538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.38468

PM7_Total_Energy_ev -5351.30386

PM7_Electronic_Energy_ev -52313.99515

PM7_Dipole_Debye 4.48117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 479.17

PM7_COSMO_Volue_cubic_ang 616.97

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.2763727818371606

OPENEYE_Name (6~{Z})-6-[(~{E})-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

SMILES c1cc(ccc1C=CC(=C2C=C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)O)O

Canonical_SMILES CC(=CCC1=C/C(=C(C=Cc2ccc(cc2)O)/O)/C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C

InChI 1/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3

InChI_3D 1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-

AuxInfo 1/0/N:22,23,24,25,26,27,14,1,2,12,28,3,4,13,15,16,29,30,7,18,19,20,5,8,6,9,17,10,11,21,33,34,31,32/E:(1,2)(3,4,5,6)(8,9)(12,13)(15,16)(17,18)(21,22)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s9;s5;w12;;;;w9s13;d14;d15;d16;s10s11;s18;s18;s19;s19;s20;s20;s8s14;s15s21;s16s21;d10;d11;s6;s17;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.6011,-2.4948,0;3.4672,-2.9948,0;1.7321,-3,0;3.473,-3.9948,0;1.7291,-4.0051,0;0,-1,0;.866,-1.5,0;5.1963,-1.9897,0;.8509,-6.6187,0;4.382,-6.5979,0;.866,-2.5,0;5.1933,-.9897,0;-.1351,-6.4519,0;5.3659,-6.4194,0;2.604,-4.5,0;6.0579,-.4872,0;4.3258,-.4923,0;-.7726,-7.2223,0;-.4836,-5.5146,0;5.7033,-5.478,0;6.0125,-7.1823,0;4.3317,-2.4923,0;1.4884,-5.8483,0;3.7354,-5.835,0;4.3412,-4.491,0;.8645,-4.5077,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6003,-1.9948,0;-.433,-1.25,0;1.299,-1.25,0;5.63,-2.2384,0;1.0251,-7.0874,0;4.2133,-7.0686,0;6.3091,-.9194,0;5.8066,-.0549,0;6.4901,-.2359,0;4.0771,-.926,0;4.5745,-.0585,0;3.8921,-.2435,0;-.3874,-7.5411,0;-1.1578,-6.9036,0;-1.0914,-7.6075,0;-.9523,-5.6888,0;-.0149,-5.3403,0;-.6578,-5.0459,0;5.2326,-5.3093,0;6.174,-5.6467,0;5.872,-5.0074,0;6.3939,-6.859,0;5.631,-7.5056,0;6.3357,-7.5637,0;4.0804,-2.06,0;4.583,-2.9245,0;1.8736,-6.167,0;1.1031,-5.5295,0;4.1169,-5.5117,0;3.354,-6.1583,0;-.433,3.2604,0;-.433,-2.75,0;

Duplicates ChEBI186336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.sdf

Formula	C₃₀H₃₆O₄
MW	460.61
InChIKey	HBTGYTAWTFVIRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	4.62
logP	7.351
PSA	74.6
MR	141.538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.38468
PM7_Total_Energy_ev	-5351.30386
PM7_Electronic_Energy_ev	-52313.99515
PM7_Dipole_Debye	4.48117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	479.17
PM7_COSMO_Volue_cubic_ang	616.97
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.2763727818371606
OPENEYE_Name	(6~{Z})-6-[(~{E})-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILES	c1cc(ccc1C=CC(=C2C=C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCC1=C/C(=C(C=Cc2ccc(cc2)O)/O)/C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C
InChI	1/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3
InChI_3D	1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-
AuxInfo	1/0/N:22,23,24,25,26,27,14,1,2,12,28,3,4,13,15,16,29,30,7,18,19,20,5,8,6,9,17,10,11,21,33,34,31,32/E:(1,2)(3,4,5,6)(8,9)(12,13)(15,16)(17,18)(21,22)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s9;s5;w12;;;;w9s13;d14;d15;d16;s10s11;s18;s18;s19;s19;s20;s20;s8s14;s15s21;s16s21;d10;d11;s6;s17;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.6011,-2.4948,0;3.4672,-2.9948,0;1.7321,-3,0;3.473,-3.9948,0;1.7291,-4.0051,0;0,-1,0;.866,-1.5,0;5.1963,-1.9897,0;.8509,-6.6187,0;4.382,-6.5979,0;.866,-2.5,0;5.1933,-.9897,0;-.1351,-6.4519,0;5.3659,-6.4194,0;2.604,-4.5,0;6.0579,-.4872,0;4.3258,-.4923,0;-.7726,-7.2223,0;-.4836,-5.5146,0;5.7033,-5.478,0;6.0125,-7.1823,0;4.3317,-2.4923,0;1.4884,-5.8483,0;3.7354,-5.835,0;4.3412,-4.491,0;.8645,-4.5077,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6003,-1.9948,0;-.433,-1.25,0;1.299,-1.25,0;5.63,-2.2384,0;1.0251,-7.0874,0;4.2133,-7.0686,0;6.3091,-.9194,0;5.8066,-.0549,0;6.4901,-.2359,0;4.0771,-.926,0;4.5745,-.0585,0;3.8921,-.2435,0;-.3874,-7.5411,0;-1.1578,-6.9036,0;-1.0914,-7.6075,0;-.9523,-5.6888,0;-.0149,-5.3403,0;-.6578,-5.0459,0;5.2326,-5.3093,0;6.174,-5.6467,0;5.872,-5.0074,0;6.3939,-6.859,0;5.631,-7.5056,0;6.3357,-7.5637,0;4.0804,-2.06,0;4.583,-2.9245,0;1.8736,-6.167,0;1.1031,-5.5295,0;4.1169,-5.5117,0;3.354,-6.1583,0;-.433,3.2604,0;-.433,-2.75,0;
Duplicates	ChEBI186336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186336.sdf