CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185349_s0 (99983)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey MCDFUBPTGYOGCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 5.4206

PSA 96.22

MR 119.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.95075

PM7_Total_Energy_ev -5193.68342

PM7_Electronic_Energy_ev -44258.91702

PM7_Dipole_Debye 5.99004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 433.02

PM7_COSMO_Volue_cubic_ang 502.61

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.592600199251298

OPENEYE_Name (2~{R},8~{S})-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one

SMILES c1cc(cc(c1C2CC(=O)c3c(c4c(cc3O)OC(C=C4)(C)CCC=C(C)C)O2)O)O

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)cc(c1c2O[C@H](CC1=O)c1ccc(cc1O)O)O)C

InChI 1/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3

InChI_3D 1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3/t21-,25+/m1/s1

AuxInfo 1/0/N:21,22,23,24,16,2,1,13,25,14,4,18,3,17,10,7,5,12,15,11,19,8,6,9,20,29,31,26,30,27,28/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;d5s6;s2d4;s3d6;s4d7;s5;d13;s6;;d16;s15;s7s18;s14;s17;s17;s20;s16;s20s24;d15;s9s19;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-1.6339,-2.1961,0;-1.8122,-3.1801,0;-3.0211,1.761,0;-.1057,-3.4942,0;-3.0336,.0142,0;-1.5126,.8788,0;-.6868,-1.8594,0;-3.5316,.888,0;-2.0212,.0035,0;-1.0528,-3.8309,0;-2.0126,1.7601,0;.0821,-2.5068,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-7.3251,1.9729,0;-7.1441,2.9564,0;;-.5086,-.8754,0;-5.0414,.0275,0;-6.2019,3.2914,0;-7.9053,3.6049,0;-6.3892,-1.0887,0;-6.5639,1.3245,0;-5.8026,.676,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.2353,-4.8141,0;-1.509,2.624,0;1.0244,-2.1718,0;-2.015,-1.8723,0;-2.2833,-3.3475,0;-3.2697,2.1948,0;.2739,-3.8196,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-7.7962,1.8054,0;.3843,.3198,0;.3819,-.3227,0;-.0394,-1.0481,0;-6.0344,2.8203,0;-6.3694,3.7625,0;-5.7308,3.4589,0;-7.5811,3.9855,0;-8.2296,3.2243,0;-8.286,3.9291,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.2396,1.7051,0;-6.8881,.9438,0;-5.4784,1.0566,0;-6.1269,.2954,0;-.8552,-5.1389,0;-1.7571,3.0581,0;1.1149,-1.6801,0;

Duplicates ChEBI185349_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	MCDFUBPTGYOGCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	5.4206
PSA	96.22
MR	119.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.95075
PM7_Total_Energy_ev	-5193.68342
PM7_Electronic_Energy_ev	-44258.91702
PM7_Dipole_Debye	5.99004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	433.02
PM7_COSMO_Volue_cubic_ang	502.61
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.592600199251298
OPENEYE_Name	(2~{R},8~{S})-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES	c1cc(cc(c1C2CC(=O)c3c(c4c(cc3O)OC(C=C4)(C)CCC=C(C)C)O2)O)O
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)cc(c1c2O[C@H](CC1=O)c1ccc(cc1O)O)O)C
InChI	1/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3
InChI_3D	1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3/t21-,25+/m1/s1
AuxInfo	1/0/N:21,22,23,24,16,2,1,13,25,14,4,18,3,17,10,7,5,12,15,11,19,8,6,9,20,29,31,26,30,27,28/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;d5s6;s2d4;s3d6;s4d7;s5;d13;s6;;d16;s15;s7s18;s14;s17;s17;s20;s16;s20s24;d15;s9s19;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-1.6339,-2.1961,0;-1.8122,-3.1801,0;-3.0211,1.761,0;-.1057,-3.4942,0;-3.0336,.0142,0;-1.5126,.8788,0;-.6868,-1.8594,0;-3.5316,.888,0;-2.0212,.0035,0;-1.0528,-3.8309,0;-2.0126,1.7601,0;.0821,-2.5068,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-7.3251,1.9729,0;-7.1441,2.9564,0;;-.5086,-.8754,0;-5.0414,.0275,0;-6.2019,3.2914,0;-7.9053,3.6049,0;-6.3892,-1.0887,0;-6.5639,1.3245,0;-5.8026,.676,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.2353,-4.8141,0;-1.509,2.624,0;1.0244,-2.1718,0;-2.015,-1.8723,0;-2.2833,-3.3475,0;-3.2697,2.1948,0;.2739,-3.8196,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-7.7962,1.8054,0;.3843,.3198,0;.3819,-.3227,0;-.0394,-1.0481,0;-6.0344,2.8203,0;-6.3694,3.7625,0;-5.7308,3.4589,0;-7.5811,3.9855,0;-8.2296,3.2243,0;-8.286,3.9291,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.2396,1.7051,0;-6.8881,.9438,0;-5.4784,1.0566,0;-6.1269,.2954,0;-.8552,-5.1389,0;-1.7571,3.0581,0;1.1149,-1.6801,0;
Duplicates	ChEBI185349_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185349_s0.sdf