CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2369 (567)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey PEKZTKWPHQWTIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.7169

PSA 77.76

MR 119.758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.12189

PM7_Total_Energy_ev -4629.70943

PM7_Electronic_Energy_ev -37722.6914

PM7_Dipole_Debye 2.60304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 447.98

PM7_COSMO_Volue_cubic_ang 504.74

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.0218623201770565

OPENEYE_Name (~{E})-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

SMILES c1cc(cc(c1C(=O)C=Cc2cc(c(c(c2)CC=C(C)C)O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)CC=C(C)C)C

InChI 1/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3

InChI_3D 1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

AuxInfo 1/0/N:20,21,22,23,15,16,13,24,25,2,1,14,3,4,5,18,19,7,8,9,10,6,17,11,12,27,26,28,29/E:(1,2,3,4)(5,6)(8,9)(13,14)(16,17)(19,20)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s2d5;s5d6;d8s9;s7;w13;;;s6s14;d15;d16;s18;s18;s19;s19;s8s15;s9s16;d17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:-.8675,.4975,0;;-1.7424,4.9976,0;-3.4774,4.9925,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6084,4.4976,0;-1.7453,6.0028,0;-3.4803,5.9977,0;.8675,.4975,0;0,2.0104,0;-2.6143,6.508,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-.0133,7.0028,0;-5.2182,6.9875,0;-1.735,2.0001,0;-.0133,8.0028,0;-6.0813,6.4824,0;.8527,8.5028,0;-.8793,8.5028,0;-6.9503,6.9773,0;-6.0754,5.4824,0;-.8793,6.5028,0;-4.3493,6.4926,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.6173,7.508,0;-1.3001,.2469,0;0,-.5,0;-1.309,4.7483,0;-3.9093,4.7406,0;1.3012,1.7514,0;-3.0377,3.2463,0;-1.3057,3.2514,0;.4197,6.7528,0;-5.2212,7.4875,0;1.1027,8.0698,0;.6027,8.9358,0;1.2858,8.7528,0;-.6293,8.9358,0;-1.1293,8.0698,0;-1.3123,8.7528,0;-6.7028,7.4117,0;-7.1977,6.5428,0;-7.3847,7.2247,0;-6.5754,5.4794,0;-5.5754,5.4853,0;-6.0725,4.9824,0;-.6293,6.0698,0;-1.1293,6.9358,0;-4.1018,6.9271,0;-4.5967,6.0581,0;2.1662,.2456,0;.433,3.2604,0;-2.185,7.7592,0;

Duplicates ChEBI2369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	PEKZTKWPHQWTIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.7169
PSA	77.76
MR	119.758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.12189
PM7_Total_Energy_ev	-4629.70943
PM7_Electronic_Energy_ev	-37722.6914
PM7_Dipole_Debye	2.60304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	447.98
PM7_COSMO_Volue_cubic_ang	504.74
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.0218623201770565
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES	c1cc(cc(c1C(=O)C=Cc2cc(c(c(c2)CC=C(C)C)O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)CC=C(C)C)C
InChI	1/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3
InChI_3D	1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+
AuxInfo	1/0/N:20,21,22,23,15,16,13,24,25,2,1,14,3,4,5,18,19,7,8,9,10,6,17,11,12,27,26,28,29/E:(1,2,3,4)(5,6)(8,9)(13,14)(16,17)(19,20)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s2d5;s5d6;d8s9;s7;w13;;;s6s14;d15;d16;s18;s18;s19;s19;s8s15;s9s16;d17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:-.8675,.4975,0;;-1.7424,4.9976,0;-3.4774,4.9925,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6084,4.4976,0;-1.7453,6.0028,0;-3.4803,5.9977,0;.8675,.4975,0;0,2.0104,0;-2.6143,6.508,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-.0133,7.0028,0;-5.2182,6.9875,0;-1.735,2.0001,0;-.0133,8.0028,0;-6.0813,6.4824,0;.8527,8.5028,0;-.8793,8.5028,0;-6.9503,6.9773,0;-6.0754,5.4824,0;-.8793,6.5028,0;-4.3493,6.4926,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.6173,7.508,0;-1.3001,.2469,0;0,-.5,0;-1.309,4.7483,0;-3.9093,4.7406,0;1.3012,1.7514,0;-3.0377,3.2463,0;-1.3057,3.2514,0;.4197,6.7528,0;-5.2212,7.4875,0;1.1027,8.0698,0;.6027,8.9358,0;1.2858,8.7528,0;-.6293,8.9358,0;-1.1293,8.0698,0;-1.3123,8.7528,0;-6.7028,7.4117,0;-7.1977,6.5428,0;-7.3847,7.2247,0;-6.5754,5.4794,0;-5.5754,5.4853,0;-6.0725,4.9824,0;-.6293,6.0698,0;-1.1293,6.9358,0;-4.1018,6.9271,0;-4.5967,6.0581,0;2.1662,.2456,0;.433,3.2604,0;-2.185,7.7592,0;
Duplicates	ChEBI2369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2369.sdf