CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186460_s0 (100988)

Formula C₂₅H₂₆O₅

MW 406.48

InChIKey CPEVXYSYBVNBGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.6102

PSA 86.99

MR 120

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.64191

PM7_Total_Energy_ev -4897.58239

PM7_Electronic_Energy_ev -39393.46374

PM7_Dipole_Debye 2.11614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 441.8

PM7_COSMO_Volue_cubic_ang 498.47

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.136182318321392

OPENEYE_Name (~{E})-3-(2,5-dihydroxyphenyl)-1-[(2~{S})-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]prop-2-en-1-one

SMILES c1cc2c(c(c1C(=O)C=Cc3cc(ccc3O)O)O)C=CC(O2)(C)CCC=C(C)C

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)ccc(c2O)C(=O)/C=C/c1cc(O)ccc1O)C

InChI 1/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3

InChI_3D 1S/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3/b9-6+/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,17,15,3,1,16,4,2,13,25,14,5,19,8,10,7,6,11,18,9,12,20,28,29,26,30,27/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d5;s4d8;s6d7;s6;d13;s8;w15;;s7s16;d17;s14;s19;s19;s20;s17;s20s24;d18;s9s20;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:0,1.0057,0;.868,1.5138,0;-5.2065,.9873,0;-4.3382,1.4937,0;-4.3324,-.5114,0;1.736,-.0012,0;;-3.4641,-.005,0;1.7374,1.0057,0;-5.1992,-.0127,0;-3.4626,1.0001,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;6.4308,.4766,0;-.8653,-.5013,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;-.8639,-1.5013,0;2.6052,1.5109,0;-6.063,-.5165,0;-2.5988,1.5039,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-5.641,1.2348,0;-4.3419,1.9937,0;-4.3309,-1.0114,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-6.0608,-1.0165,0;-2.601,2.0039,0;1.3004,-1.748,0;

Duplicates ChEBI186460_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.sdf

Formula	C₂₅H₂₆O₅
MW	406.48
InChIKey	CPEVXYSYBVNBGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.6102
PSA	86.99
MR	120
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.64191
PM7_Total_Energy_ev	-4897.58239
PM7_Electronic_Energy_ev	-39393.46374
PM7_Dipole_Debye	2.11614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	441.8
PM7_COSMO_Volue_cubic_ang	498.47
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.136182318321392
OPENEYE_Name	(~{E})-3-(2,5-dihydroxyphenyl)-1-[(2~{S})-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]prop-2-en-1-one
SMILES	c1cc2c(c(c1C(=O)C=Cc3cc(ccc3O)O)O)C=CC(O2)(C)CCC=C(C)C
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)ccc(c2O)C(=O)/C=C/c1cc(O)ccc1O)C
InChI	1/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3
InChI_3D	1S/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3/b9-6+/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,17,15,3,1,16,4,2,13,25,14,5,19,8,10,7,6,11,18,9,12,20,28,29,26,30,27/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d5;s4d8;s6d7;s6;d13;s8;w15;;s7s16;d17;s14;s19;s19;s20;s17;s20s24;d18;s9s20;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:0,1.0057,0;.868,1.5138,0;-5.2065,.9873,0;-4.3382,1.4937,0;-4.3324,-.5114,0;1.736,-.0012,0;;-3.4641,-.005,0;1.7374,1.0057,0;-5.1992,-.0127,0;-3.4626,1.0001,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;6.4308,.4766,0;-.8653,-.5013,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;-.8639,-1.5013,0;2.6052,1.5109,0;-6.063,-.5165,0;-2.5988,1.5039,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-5.641,1.2348,0;-4.3419,1.9937,0;-4.3309,-1.0114,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-6.0608,-1.0165,0;-2.601,2.0039,0;1.3004,-1.748,0;
Duplicates	ChEBI186460_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186460_s0.sdf