CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185630 (100238)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey XDKYBPGIBVMHHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.5112

PSA 66.76

MR 100.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.15244

PM7_Total_Energy_ev -4056.69593

PM7_Electronic_Energy_ev -29891.22367

PM7_Dipole_Debye 3.74756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 379.24

PM7_COSMO_Volue_cubic_ang 426.91

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.0330866880711285

OPENEYE_Name (~{E})-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC=C(C)C)OC)O

Canonical_SMILES COc1ccc(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccc(cc1)O

InChI 1/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3

InChI_3D 1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+

AuxInfo 1/0/N:18,19,20,15,1,2,13,4,5,21,3,14,6,17,7,10,8,9,16,11,12,23,22,24,25/E:(1,2)(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;w13;;s8s14;d15;s17;s17;;s9s15;d16;s10;s12;s11s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-2.6158,-6.5,0;-.866,-2.5,0;-1.7527,-7.0051,0;-1.7586,-8.005,0;-.8838,-6.5102,0;-5.2051,-3.9872,0;-2.6099,-5.5,0;0,-3,0;0,3.0104,0;-.8645,-4.5077,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;.433,-1.25,0;-1.299,-1.25,0;-3.0503,-6.7474,0;-2.2586,-8.0021,0;-1.2586,-8.008,0;-1.7616,-8.505,0;-.6363,-6.9447,0;-1.1312,-6.0757,0;-.4493,-6.2627,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;-.433,3.2604,0;-.4308,-4.259,0;

Duplicates ChEBI185630

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	XDKYBPGIBVMHHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.5112
PSA	66.76
MR	100.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.15244
PM7_Total_Energy_ev	-4056.69593
PM7_Electronic_Energy_ev	-29891.22367
PM7_Dipole_Debye	3.74756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	379.24
PM7_COSMO_Volue_cubic_ang	426.91
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.0330866880711285
OPENEYE_Name	(~{E})-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC=C(C)C)OC)O
Canonical_SMILES	COc1ccc(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccc(cc1)O
InChI	1/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3
InChI_3D	1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
AuxInfo	1/0/N:18,19,20,15,1,2,13,4,5,21,3,14,6,17,7,10,8,9,16,11,12,23,22,24,25/E:(1,2)(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;w13;;s8s14;d15;s17;s17;;s9s15;d16;s10;s12;s11s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-2.6158,-6.5,0;-.866,-2.5,0;-1.7527,-7.0051,0;-1.7586,-8.005,0;-.8838,-6.5102,0;-5.2051,-3.9872,0;-2.6099,-5.5,0;0,-3,0;0,3.0104,0;-.8645,-4.5077,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;.433,-1.25,0;-1.299,-1.25,0;-3.0503,-6.7474,0;-2.2586,-8.0021,0;-1.2586,-8.008,0;-1.7616,-8.505,0;-.6363,-6.9447,0;-1.1312,-6.0757,0;-.4493,-6.2627,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;-.433,3.2604,0;-.4308,-4.259,0;
Duplicates	ChEBI185630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185630.sdf