CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2321 (551)

Formula C₂₅H₂₆O₄

MW 390.48

InChIKey LUWBCNVXYBOLTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

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 3.86

logP 6.1064

PSA 70.67

MR 119.247

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.27339

PM7_Total_Energy_ev -4602.40142

PM7_Electronic_Energy_ev -41296.50121

PM7_Dipole_Debye 4.06019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 377.52

PM7_COSMO_Volue_cubic_ang 498.58

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.0552260438477643

OPENEYE_Name 8-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O)/CCC=C(C)C

InChI 1/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3

InChI_3D 1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/b17-12+

AuxInfo 1/0/N:21,22,20,1,2,3,24,17,25,4,5,16,23,6,13,19,18,7,9,12,11,15,14,8,10,29,28,26,27/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;;w16;d17;s18;s19;s19;s9s16;s17;s18s24;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;0,7.0135,0;.0011,4.0135,0;.8659,7.5138,0;-.8648,3.5132,0;1.7321,7.0141,0;.8655,8.5138,0;.8676,2.5138,0;.0004,6.0135,0;.0007,5.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;-.4331,7.2633,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;1.4822,6.581,0;1.9819,7.4472,0;2.1652,6.7643,0;1.3655,8.514,0;.3655,8.5136,0;.8654,9.0138,0;1.3676,2.514,0;.3676,2.5136,0;.5004,6.0137,0;-.4996,6.0133,0;-.4993,5.0133,0;.5007,5.0137,0;1.3004,-1.748,0;-.869,2.0031,0;

Duplicates ChEBI2321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.sdf

Formula	C₂₅H₂₆O₄
MW	390.48
InChIKey	LUWBCNVXYBOLTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
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	3.86
logP	6.1064
PSA	70.67
MR	119.247
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.27339
PM7_Total_Energy_ev	-4602.40142
PM7_Electronic_Energy_ev	-41296.50121
PM7_Dipole_Debye	4.06019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	377.52
PM7_COSMO_Volue_cubic_ang	498.58
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.0552260438477643
OPENEYE_Name	8-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O)/CCC=C(C)C
InChI	1/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3
InChI_3D	1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/b17-12+
AuxInfo	1/0/N:21,22,20,1,2,3,24,17,25,4,5,16,23,6,13,19,18,7,9,12,11,15,14,8,10,29,28,26,27/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;;w16;d17;s18;s19;s19;s9s16;s17;s18s24;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;0,7.0135,0;.0011,4.0135,0;.8659,7.5138,0;-.8648,3.5132,0;1.7321,7.0141,0;.8655,8.5138,0;.8676,2.5138,0;.0004,6.0135,0;.0007,5.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;-.4331,7.2633,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;1.4822,6.581,0;1.9819,7.4472,0;2.1652,6.7643,0;1.3655,8.514,0;.3655,8.5136,0;.8654,9.0138,0;1.3676,2.514,0;.3676,2.5136,0;.5004,6.0137,0;-.4996,6.0133,0;-.4993,5.0133,0;.5007,5.0137,0;1.3004,-1.748,0;-.869,2.0031,0;
Duplicates	ChEBI2321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2321.sdf