CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186961_s0 (101429)

Formula C₂₅H₂₈O₇

MW 440.49

InChIKey PSOLWKCBNWNCAJ-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 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.6628

PSA 116.45

MR 120.224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.89734

PM7_Total_Energy_ev -5516.51922

PM7_Electronic_Energy_ev -50321.40676

PM7_Dipole_Debye 4.30293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 418.31

PM7_COSMO_Volue_cubic_ang 525.56

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.684700386360849

OPENEYE_Name (8~{S})-10-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)CC(C(C)(C)O)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(O)(C)C)O)c1c(c2O)C=CC(O1)(C)C

InChI 1/C25H28O7/c1-24(2)10-9-15-21(29)20-17(27)12-18(13-5-7-14(26)8-6-13)31-23(20)16(22(15)32-24)11-19(28)25(3,4)30/h5-10,18-19,26,28-30H,11-12H2,1-4H3

InChI_3D 1S/C25H28O7/c1-24(2)10-9-15-21(29)20-17(27)12-18(13-5-7-14(26)8-6-13)31-23(20)16(22(15)32-24)11-19(28)25(3,4)30/h5-10,18-19,26,28-30H,11-12H2,1-4H3/t18-,19+/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,13,14,23,16,7,11,5,8,15,17,24,6,12,9,10,18,25,29,26,31,30,32,27,28/E:(1,2)(3,4)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s5;d13;s6;s15;s7s16;s14;s18;s18;;;s8;s23;s21s22s24;d15;s10s17;s9s18;s11;s12;s24;s25;s1;s2;s3;s4;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;s31;s32;/rC:1.5816,-2.8257,0;-.0496,-3.4167,0;1.924,-3.7707,0;.2928,-4.3618,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.5965,-2.6534,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;1.2814,-4.5436,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-1.6145,-4.5082,0;-2.6154,-5.5073,0;-2.6126,-2.5073,0;-2.6135,-3.5073,0;-2.6145,-4.5073,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.622,-5.4838,0;-2.6169,1.5039,0;-3.6135,-3.5063,0;-3.6145,-4.5063,0;1.903,-2.4426,0;-.5418,-3.3284,0;2.4166,-3.8568,0;-.0303,-4.7434,0;-4.3475,1.005,0;-5.6491,.2459,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;-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;-1.614,-4.0082,0;-1.6149,-5.0082,0;-1.1145,-4.5087,0;-2.1154,-5.5078,0;-3.1154,-5.5068,0;-2.6159,-6.0073,0;-3.1126,-2.5068,0;-2.1126,-2.5078,0;-2.1135,-3.5078,0;2.1143,-5.5713,0;-3.0506,1.7527,0;-3.8631,-3.0731,0;-3.8649,-4.9391,0;

Duplicates ChEBI186961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.sdf

Formula	C₂₅H₂₈O₇
MW	440.49
InChIKey	PSOLWKCBNWNCAJ-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	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.6628
PSA	116.45
MR	120.224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.89734
PM7_Total_Energy_ev	-5516.51922
PM7_Electronic_Energy_ev	-50321.40676
PM7_Dipole_Debye	4.30293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	418.31
PM7_COSMO_Volue_cubic_ang	525.56
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.684700386360849
OPENEYE_Name	(8~{S})-10-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)CC(C(C)(C)O)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(O)(C)C)O)c1c(c2O)C=CC(O1)(C)C
InChI	1/C25H28O7/c1-24(2)10-9-15-21(29)20-17(27)12-18(13-5-7-14(26)8-6-13)31-23(20)16(22(15)32-24)11-19(28)25(3,4)30/h5-10,18-19,26,28-30H,11-12H2,1-4H3
InChI_3D	1S/C25H28O7/c1-24(2)10-9-15-21(29)20-17(27)12-18(13-5-7-14(26)8-6-13)31-23(20)16(22(15)32-24)11-19(28)25(3,4)30/h5-10,18-19,26,28-30H,11-12H2,1-4H3/t18-,19+/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,13,14,23,16,7,11,5,8,15,17,24,6,12,9,10,18,25,29,26,31,30,32,27,28/E:(1,2)(3,4)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s5;d13;s6;s15;s7s16;s14;s18;s18;;;s8;s23;s21s22s24;d15;s10s17;s9s18;s11;s12;s24;s25;s1;s2;s3;s4;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;s31;s32;/rC:1.5816,-2.8257,0;-.0496,-3.4167,0;1.924,-3.7707,0;.2928,-4.3618,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.5965,-2.6534,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;1.2814,-4.5436,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-1.6145,-4.5082,0;-2.6154,-5.5073,0;-2.6126,-2.5073,0;-2.6135,-3.5073,0;-2.6145,-4.5073,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.622,-5.4838,0;-2.6169,1.5039,0;-3.6135,-3.5063,0;-3.6145,-4.5063,0;1.903,-2.4426,0;-.5418,-3.3284,0;2.4166,-3.8568,0;-.0303,-4.7434,0;-4.3475,1.005,0;-5.6491,.2459,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;-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;-1.614,-4.0082,0;-1.6149,-5.0082,0;-1.1145,-4.5087,0;-2.1154,-5.5078,0;-3.1154,-5.5068,0;-2.6159,-6.0073,0;-3.1126,-2.5068,0;-2.1126,-2.5078,0;-2.1135,-3.5078,0;2.1143,-5.5713,0;-3.0506,1.7527,0;-3.8631,-3.0731,0;-3.8649,-4.9391,0;
Duplicates	ChEBI186961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186961_s0.sdf