CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186679_s0 (101181)

Formula C₂₅H₂₆O₅

MW 406.48

InChIKey VSBUTPUUSVOZDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 3.69

logP 5.715

PSA 75.99

MR 117.23

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.5737

PM7_Total_Energy_ev -4898.22912

PM7_Electronic_Energy_ev -41518.37286

PM7_Dipole_Debye 4.27117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 425.32

PM7_COSMO_Volue_cubic_ang 492.05

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.6703417242214953

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

SMILES c1cc(ccc1C2CC(=O)c3c(c4c(cc3O)OC(C=C4)(C)CCC=C(C)C)O2)O

Canonical_SMILES CC(=CCC[C@]1(C)C=Cc2c(O1)cc(c1c2O[C@H](CC1=O)c1ccc(cc1)O)O)C

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

InChI_3D 1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3/t21-,25-/m1/s1

AuxInfo 1/0/N:21,22,23,24,16,1,2,3,4,13,25,14,18,5,17,8,11,6,15,12,19,9,7,10,20,29,26,30,27,28/E:(1,2)(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;d6s7;s3d4;s5d7;s6;d13;s7;;d16;s15;s8s18;s14;s17;s17;s20;s16;s20s24;d15;s10s19;s9s20;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:.0782,-2.5035,0;-1.629,-2.1944,0;-.1009,-3.4926,0;-1.8081,-3.1835,0;-3.0211,1.761,0;-3.0336,.0142,0;-1.5126,.8788,0;-.6868,-1.8594,0;-3.5316,.888,0;-2.0212,.0035,0;-1.045,-3.8376,0;-2.0126,1.7601,0;-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;-1.2232,-4.8216,0;-1.509,2.624,0;.5486,-2.334,0;-2.0101,-1.8707,0;.2816,-3.8146,0;-2.2793,-3.3509,0;-3.2697,2.1948,0;-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;-.8416,-5.1448,0;-1.7571,3.0581,0;

Duplicates ChEBI186679_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.sdf

Formula	C₂₅H₂₆O₅
MW	406.48
InChIKey	VSBUTPUUSVOZDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	3.69
logP	5.715
PSA	75.99
MR	117.23
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.5737
PM7_Total_Energy_ev	-4898.22912
PM7_Electronic_Energy_ev	-41518.37286
PM7_Dipole_Debye	4.27117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	425.32
PM7_COSMO_Volue_cubic_ang	492.05
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.6703417242214953
OPENEYE_Name	(2~{R},8~{R})-5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c4c(cc3O)OC(C=C4)(C)CCC=C(C)C)O2)O
Canonical_SMILES	CC(=CCC[C@]1(C)C=Cc2c(O1)cc(c1c2O[C@H](CC1=O)c1ccc(cc1)O)O)C
InChI	1/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3
InChI_3D	1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3/t21-,25-/m1/s1
AuxInfo	1/0/N:21,22,23,24,16,1,2,3,4,13,25,14,18,5,17,8,11,6,15,12,19,9,7,10,20,29,26,30,27,28/E:(1,2)(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;d6s7;s3d4;s5d7;s6;d13;s7;;d16;s15;s8s18;s14;s17;s17;s20;s16;s20s24;d15;s10s19;s9s20;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:.0782,-2.5035,0;-1.629,-2.1944,0;-.1009,-3.4926,0;-1.8081,-3.1835,0;-3.0211,1.761,0;-3.0336,.0142,0;-1.5126,.8788,0;-.6868,-1.8594,0;-3.5316,.888,0;-2.0212,.0035,0;-1.045,-3.8376,0;-2.0126,1.7601,0;-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;-1.2232,-4.8216,0;-1.509,2.624,0;.5486,-2.334,0;-2.0101,-1.8707,0;.2816,-3.8146,0;-2.2793,-3.3509,0;-3.2697,2.1948,0;-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;-.8416,-5.1448,0;-1.7571,3.0581,0;
Duplicates	ChEBI186679_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186679_s0.sdf