CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190915 (104797)

Formula C₂₅H₃₀O₆

MW 426.51

InChIKey WVSSDDFQUQZYBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 4.5321

PSA 118.22

MR 122.465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.26714

PM7_Total_Energy_ev -5247.69382

PM7_Electronic_Energy_ev -46908.05217

PM7_Dipole_Debye 3.22084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 420.17

PM7_COSMO_Volue_cubic_ang 541.24

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.8060770042194094

OPENEYE_Name 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2~{Z})-3-(hydroxymethyl)-7-methyl-octa-2,6-dienyl]phenyl]propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(c(c2O)CC=C(CCC=C(C)C)CO)O)O)O

Canonical_SMILES OC/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1ccc(cc1)O)O)/CCC=C(C)C

InChI 1/C25H30O6/c1-16(2)4-3-5-18(15-26)8-12-20-22(29)14-23(30)24(25(20)31)21(28)13-9-17-6-10-19(27)11-7-17/h4,6-8,10-11,14,26-27,29-31H,3,5,9,12-13,15H2,1-2H3

InChI_3D 1S/C25H30O6/c1-16(2)4-3-5-18(15-26)8-12-20-22(29)14-23(30)24(25(20)31)21(28)13-9-17-6-10-19(27)11-7-17/h4,6-8,10-11,14,26-27,29-31H,3,5,9,12-13,15H2,1-2H3/b18-8-

AuxInfo 1/0/N:18,19,22,14,24,1,2,13,21,3,4,20,23,5,25,17,7,16,9,8,15,11,10,6,12,31,27,26,29,28,30/E:(1,2)(6,7)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;;;s6;w13;d14;s17;s17;s8s13;s7;s14;s15s21;s16s22;s16;d15;s9;s10;s11;s12;s25;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-1.738,-5,0;0,2.0104,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;-1.7498,-7,0;-2.6364,-10.4948,0;0,-3,0;-2.6187,-7.4948,0;-3.5054,-10.9897,0;-3.5113,-11.9896,0;-4.3684,-10.4846,0;-1.7439,-6,0;0,-1,0;-2.6305,-9.4948,0;0,-2,0;-2.6246,-8.4948,0;-3.4818,-6.9897,0;.866,-3.5,0;0,3.0104,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;-4.3448,-6.4846,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-3.2435,0;-1.3182,-7.2525,0;-2.2049,-10.7473,0;-3.0113,-11.9926,0;-4.0113,-11.9867,0;-3.5142,-12.4896,0;-4.621,-10.9161,0;-4.1159,-10.053,0;-4.8,-10.232,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-3.1305,-9.4918,0;-2.1305,-9.4978,0;-.5,-2,0;.5,-2,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;-.433,3.2604,0;-2.1662,-1.7442,0;-3.4774,-5.491,0;.4352,-4.759,0;-4.7793,-6.7321,0;

Duplicates ChEBI190915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.sdf

Formula	C₂₅H₃₀O₆
MW	426.51
InChIKey	WVSSDDFQUQZYBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	4.5321
PSA	118.22
MR	122.465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.26714
PM7_Total_Energy_ev	-5247.69382
PM7_Electronic_Energy_ev	-46908.05217
PM7_Dipole_Debye	3.22084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	420.17
PM7_COSMO_Volue_cubic_ang	541.24
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.8060770042194094
OPENEYE_Name	3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2~{Z})-3-(hydroxymethyl)-7-methyl-octa-2,6-dienyl]phenyl]propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(c(c2O)CC=C(CCC=C(C)C)CO)O)O)O
Canonical_SMILES	OC/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1ccc(cc1)O)O)/CCC=C(C)C
InChI	1/C25H30O6/c1-16(2)4-3-5-18(15-26)8-12-20-22(29)14-23(30)24(25(20)31)21(28)13-9-17-6-10-19(27)11-7-17/h4,6-8,10-11,14,26-27,29-31H,3,5,9,12-13,15H2,1-2H3
InChI_3D	1S/C25H30O6/c1-16(2)4-3-5-18(15-26)8-12-20-22(29)14-23(30)24(25(20)31)21(28)13-9-17-6-10-19(27)11-7-17/h4,6-8,10-11,14,26-27,29-31H,3,5,9,12-13,15H2,1-2H3/b18-8-
AuxInfo	1/0/N:18,19,22,14,24,1,2,13,21,3,4,20,23,5,25,17,7,16,9,8,15,11,10,6,12,31,27,26,29,28,30/E:(1,2)(6,7)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;;;s6;w13;d14;s17;s17;s8s13;s7;s14;s15s21;s16s22;s16;d15;s9;s10;s11;s12;s25;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-1.738,-5,0;0,2.0104,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;-1.7498,-7,0;-2.6364,-10.4948,0;0,-3,0;-2.6187,-7.4948,0;-3.5054,-10.9897,0;-3.5113,-11.9896,0;-4.3684,-10.4846,0;-1.7439,-6,0;0,-1,0;-2.6305,-9.4948,0;0,-2,0;-2.6246,-8.4948,0;-3.4818,-6.9897,0;.866,-3.5,0;0,3.0104,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;-4.3448,-6.4846,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-3.2435,0;-1.3182,-7.2525,0;-2.2049,-10.7473,0;-3.0113,-11.9926,0;-4.0113,-11.9867,0;-3.5142,-12.4896,0;-4.621,-10.9161,0;-4.1159,-10.053,0;-4.8,-10.232,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-3.1305,-9.4918,0;-2.1305,-9.4978,0;-.5,-2,0;.5,-2,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;-.433,3.2604,0;-2.1662,-1.7442,0;-3.4774,-5.491,0;.4352,-4.759,0;-4.7793,-6.7321,0;
Duplicates	ChEBI190915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190915.sdf