CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7797 (3477)

Formula C₂₅H₂₄O₅

MW 404.46

InChIKey DCTLJGWMHPGCOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.5641

PSA 79.9

MR 119.807

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.2878

PM7_Total_Energy_ev -4870.67611

PM7_Electronic_Energy_ev -41330.34441

PM7_Dipole_Debye 4.464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 405.32

PM7_COSMO_Volue_cubic_ang 484.87

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.840619676214197

OPENEYE_Name 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1c2coc3c4c(c(c(c3c2=O)O)CC=C(C)C)OC(C=C4)(C)C)O

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C

InChI 1/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3

InChI_3D 1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3

AuxInfo 1/0/N:21,22,23,24,18,1,2,3,4,25,13,14,15,19,5,11,8,6,16,7,12,17,10,9,20,29,30,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s6d8;s3d4;d7s8;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s8s18;d17;s9s15;s10s20;s11;s12;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-3.0103,.0209,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.7741,2.7408,0;5.6422,3.2371,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;5.81,.6122,0;6.3782,-1.1569,0;3.9102,3.2444,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;4.772,2.2408,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.4782,3.4963,0;4.162,3.6764,0;-4.2633,-.4034,0;1.0231,2.6027,0;

Duplicates ChEBI7797

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.sdf

Formula	C₂₅H₂₄O₅
MW	404.46
InChIKey	DCTLJGWMHPGCOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.5641
PSA	79.9
MR	119.807
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.2878
PM7_Total_Energy_ev	-4870.67611
PM7_Electronic_Energy_ev	-41330.34441
PM7_Dipole_Debye	4.464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	405.32
PM7_COSMO_Volue_cubic_ang	484.87
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.840619676214197
OPENEYE_Name	5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1c2coc3c4c(c(c(c3c2=O)O)CC=C(C)C)OC(C=C4)(C)C)O
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
InChI	1/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
InChI_3D	1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,1,2,3,4,25,13,14,15,19,5,11,8,6,16,7,12,17,10,9,20,29,30,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s6d8;s3d4;d7s8;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s8s18;d17;s9s15;s10s20;s11;s12;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-3.0103,.0209,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.7741,2.7408,0;5.6422,3.2371,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;5.81,.6122,0;6.3782,-1.1569,0;3.9102,3.2444,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;4.772,2.2408,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.4782,3.4963,0;4.162,3.6764,0;-4.2633,-.4034,0;1.0231,2.6027,0;
Duplicates	ChEBI7797
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7797.sdf