CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185729_s0 (100326)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey RAHPEWVPJAMHRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.8711

PSA 82.06

MR 121.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.57867

PM7_Total_Energy_ev -5343.65485

PM7_Electronic_Energy_ev -51427.53719

PM7_Dipole_Debye 2.65621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 401.24

PM7_COSMO_Volue_cubic_ang 533.22

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.596396185667356

OPENEYE_Name methyl (3~{S})-3-[(7~{S},8~{R})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenyl-propanoate

SMILES c1ccc(cc1)C(c2c3c(c(c4c2OC(C(C4=O)C)C)O)C=CC(O3)(C)C)CC(=O)OC

Canonical_SMILES COC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@H](C)[C@@H](C2=O)C)O)c1ccccc1

InChI 1/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3

InChI_3D 1S/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3/t14-,15+,18-/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,1,2,3,4,5,13,14,25,17,18,8,6,26,16,9,7,15,12,10,11,19,28,27,31,32,29,30/E:(3,4)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s7d9;s6d7;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;;s16;s8s9s25;d15;d16;s11s18;s10s19;s12;s16s24;s1;s2;s3;s4;s5;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s31;/rC:-2.6168,-7.0177,0;-1.7489,-6.521,0;-3.4839,-6.5194,0;-1.7479,-5.5158,0;-3.4829,-5.5142,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6149,-5.0073,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-.6133,-3.2592,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;.8859,-4.1267,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.1124,-2.3937,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-.1141,-4.1257,0;-2.6173,-7.5177,0;-1.3165,-6.7721,0;-3.9168,-6.7696,0;-1.3139,-5.2675,0;-3.9164,-5.265,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;.8854,-4.6267,0;.8864,-3.6267,0;1.3859,-4.1271,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;

Duplicates ChEBI185729_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	RAHPEWVPJAMHRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.8711
PSA	82.06
MR	121.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.57867
PM7_Total_Energy_ev	-5343.65485
PM7_Electronic_Energy_ev	-51427.53719
PM7_Dipole_Debye	2.65621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	401.24
PM7_COSMO_Volue_cubic_ang	533.22
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.596396185667356
OPENEYE_Name	methyl (3~{S})-3-[(7~{S},8~{R})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenyl-propanoate
SMILES	c1ccc(cc1)C(c2c3c(c(c4c2OC(C(C4=O)C)C)O)C=CC(O3)(C)C)CC(=O)OC
Canonical_SMILES	COC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@H](C)[C@@H](C2=O)C)O)c1ccccc1
InChI	1/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3
InChI_3D	1S/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3/t14-,15+,18-/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,1,2,3,4,5,13,14,25,17,18,8,6,26,16,9,7,15,12,10,11,19,28,27,31,32,29,30/E:(3,4)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s7d9;s6d7;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;;s16;s8s9s25;d15;d16;s11s18;s10s19;s12;s16s24;s1;s2;s3;s4;s5;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s31;/rC:-2.6168,-7.0177,0;-1.7489,-6.521,0;-3.4839,-6.5194,0;-1.7479,-5.5158,0;-3.4829,-5.5142,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6149,-5.0073,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-.6133,-3.2592,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;.8859,-4.1267,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.1124,-2.3937,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-.1141,-4.1257,0;-2.6173,-7.5177,0;-1.3165,-6.7721,0;-3.9168,-6.7696,0;-1.3139,-5.2675,0;-3.9164,-5.265,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;.8854,-4.6267,0;.8864,-3.6267,0;1.3859,-4.1271,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;
Duplicates	ChEBI185729_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185729_s0.sdf