CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186654 (101159)

Formula C₃₀H₃₈O₆

MW 494.63

InChIKey ZCEVYOUGVBIIAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 6.774

PSA 118.22

MR 147.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.14033

PM7_Total_Energy_ev -5969.97363

PM7_Electronic_Energy_ev -60093.29743

PM7_Dipole_Debye 2.11768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 471.99

PM7_COSMO_Volue_cubic_ang 648.95

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.7292206964198136

OPENEYE_Name 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-[3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]propan-1-one

SMILES c1c(cc(c(c1CC=C(C)C)O)O)CCC(=O)c2c(cc(c(c2O)CC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1cc(O)c(c(c1)CC=C(C)C)O)O)/CCC=C(C)C

InChI 1/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3

InChI_3D 1S/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3/b20-10+

AuxInfo 1/0/N:23,24,20,21,22,28,15,30,13,14,27,25,26,29,1,2,3,19,17,18,5,6,7,16,10,9,8,4,12,11,31,34,33,32,36,35/E:(1,2)(3,4)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;;d2;d3s4;s3d7;d4s7;d6s8;;;;s4;d13;w14;d15;s17;s17;s18;s19;s19;s6s13;s7s14;s5;s15;s16s27;s18s28;d16;s8;s9;s10;s11;s12;s1;s2;s3;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-.8675,1.5027,0;-1.738,-5,0;.8675,1.5027,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;0,2.0104,0;-2.6025,2.4976,0;-1.7498,-7,0;-5.2079,-5.9795,0;0,-3,0;-3.467,1.995,0;-2.6187,-7.4948,0;-6.0769,-6.4744,0;-4.3345,2.4925,0;-3.4641,.995,0;-2.6246,-8.4948,0;-6.9399,-5.9693,0;-6.0828,-7.4744,0;-1.735,2.0001,0;-1.7439,-6,0;0,-1,0;-4.3448,-6.4846,0;0,-2,0;-3.4818,-6.9897,0;.866,-3.5,0;1.735,2.0001,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,-3.2435,0;-2.604,2.9976,0;-1.3182,-7.2525,0;-5.2049,-5.4795,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-2.6276,-8.9948,0;-6.6874,-5.5378,0;-7.1925,-6.4008,0;-7.3714,-5.7168,0;-6.5828,-7.4714,0;-5.5828,-7.4773,0;-6.0857,-7.9744,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-4.0923,-6.0531,0;-4.5974,-6.9162,0;-.5,-2,0;.5,-2,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;1.7365,2.5001,0;-2.1662,-1.7442,0;-3.9071,-4.7391,0;.4352,-4.759,0;-.433,3.2604,0;

Duplicates ChEBI186654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.sdf

Formula	C₃₀H₃₈O₆
MW	494.63
InChIKey	ZCEVYOUGVBIIAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	6.774
PSA	118.22
MR	147.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.14033
PM7_Total_Energy_ev	-5969.97363
PM7_Electronic_Energy_ev	-60093.29743
PM7_Dipole_Debye	2.11768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	471.99
PM7_COSMO_Volue_cubic_ang	648.95
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.7292206964198136
OPENEYE_Name	3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-[3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]propan-1-one
SMILES	c1c(cc(c(c1CC=C(C)C)O)O)CCC(=O)c2c(cc(c(c2O)CC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1cc(O)c(c(c1)CC=C(C)C)O)O)/CCC=C(C)C
InChI	1/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3
InChI_3D	1S/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3/b20-10+
AuxInfo	1/0/N:23,24,20,21,22,28,15,30,13,14,27,25,26,29,1,2,3,19,17,18,5,6,7,16,10,9,8,4,12,11,31,34,33,32,36,35/E:(1,2)(3,4)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;;d2;d3s4;s3d7;d4s7;d6s8;;;;s4;d13;w14;d15;s17;s17;s18;s19;s19;s6s13;s7s14;s5;s15;s16s27;s18s28;d16;s8;s9;s10;s11;s12;s1;s2;s3;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-.8675,1.5027,0;-1.738,-5,0;.8675,1.5027,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;0,2.0104,0;-2.6025,2.4976,0;-1.7498,-7,0;-5.2079,-5.9795,0;0,-3,0;-3.467,1.995,0;-2.6187,-7.4948,0;-6.0769,-6.4744,0;-4.3345,2.4925,0;-3.4641,.995,0;-2.6246,-8.4948,0;-6.9399,-5.9693,0;-6.0828,-7.4744,0;-1.735,2.0001,0;-1.7439,-6,0;0,-1,0;-4.3448,-6.4846,0;0,-2,0;-3.4818,-6.9897,0;.866,-3.5,0;1.735,2.0001,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,-3.2435,0;-2.604,2.9976,0;-1.3182,-7.2525,0;-5.2049,-5.4795,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-2.6276,-8.9948,0;-6.6874,-5.5378,0;-7.1925,-6.4008,0;-7.3714,-5.7168,0;-6.5828,-7.4714,0;-5.5828,-7.4773,0;-6.0857,-7.9744,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-4.0923,-6.0531,0;-4.5974,-6.9162,0;-.5,-2,0;.5,-2,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;1.7365,2.5001,0;-2.1662,-1.7442,0;-3.9071,-4.7391,0;.4352,-4.759,0;-.433,3.2604,0;
Duplicates	ChEBI186654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186654.sdf