CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184507_s0 (99212)

Formula C₂₅H₂₄O₇

MW 436.46

InChIKey PUYSPXIEVCRSAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.2421

PSA 120.36

MR 122.992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.5217

PM7_Total_Energy_ev -5461.09917

PM7_Electronic_Energy_ev -47245.79086

PM7_Dipole_Debye 5.80935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 432.07

PM7_COSMO_Volue_cubic_ang 505.12

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.633309594829729

OPENEYE_Name (8~{S})-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)CO)CC=C(C)C)O)O

Canonical_SMILES OC[C@]1(C)C=Cc2c(O1)cc(c1c2oc(c2ccc(cc2O)O)c(c1=O)CC=C(C)C)O

InChI 1/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3

InChI_3D 1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,18,2,24,1,13,14,4,3,25,19,10,5,6,17,12,11,8,7,16,15,9,20,32,29,31,30,26,27,28/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;d6s7;s2d4;s3d7;s4d5;s6;d13;s5;s7;d15s16;;d18;s14;s19;s19;s20;s17s18;s20;d16;s9s15;s8s20;s10;s11;s12;s25;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:-1.392,-2.3739,0;-1.8977,-3.2367,0;3.0288,1.7326,0;-.4033,-4.1184,0;-.3868,-2.3835,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.4084,-4.1089,0;2.0203,1.7335,0;.1126,-3.2558,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-2.7499,.0191,0;-3.2439,.8886,0;5.0414,-.0275,0;-4.2439,.8956,0;-2.7379,1.7511,0;5.81,.6122,0;-1.75,.0122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.9179,-4.9694,0;1.5231,2.6011,0;1.1126,-3.2653,0;7.142,-1.8023,0;-1.6385,-1.9389,0;-2.3977,-3.2319,0;3.2806,2.1646,0;-.1587,-4.5545,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.0029,-.4121,0;-4.2474,.3956,0;-4.2404,1.3956,0;-4.7439,.899,0;-3.1692,2.0041,0;-2.4849,2.1824,0;-2.3066,1.4981,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;-1.7534,-.4878,0;-1.7465,.5122,0;6.7009,-.775,0;6.0555,-1.5388,0;-1.6726,-5.4051,0;1.0231,2.6027,0;1.3667,-2.8346,0;7.6125,-1.6329,0;

Duplicates ChEBI184507_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.sdf

Formula	C₂₅H₂₄O₇
MW	436.46
InChIKey	PUYSPXIEVCRSAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.2421
PSA	120.36
MR	122.992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.5217
PM7_Total_Energy_ev	-5461.09917
PM7_Electronic_Energy_ev	-47245.79086
PM7_Dipole_Debye	5.80935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	432.07
PM7_COSMO_Volue_cubic_ang	505.12
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.633309594829729
OPENEYE_Name	(8~{S})-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)CO)CC=C(C)C)O)O
Canonical_SMILES	OC[C@]1(C)C=Cc2c(O1)cc(c1c2oc(c2ccc(cc2O)O)c(c1=O)CC=C(C)C)O
InChI	1/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3
InChI_3D	1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,18,2,24,1,13,14,4,3,25,19,10,5,6,17,12,11,8,7,16,15,9,20,32,29,31,30,26,27,28/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;d6s7;s2d4;s3d7;s4d5;s6;d13;s5;s7;d15s16;;d18;s14;s19;s19;s20;s17s18;s20;d16;s9s15;s8s20;s10;s11;s12;s25;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:-1.392,-2.3739,0;-1.8977,-3.2367,0;3.0288,1.7326,0;-.4033,-4.1184,0;-.3868,-2.3835,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.4084,-4.1089,0;2.0203,1.7335,0;.1126,-3.2558,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-2.7499,.0191,0;-3.2439,.8886,0;5.0414,-.0275,0;-4.2439,.8956,0;-2.7379,1.7511,0;5.81,.6122,0;-1.75,.0122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.9179,-4.9694,0;1.5231,2.6011,0;1.1126,-3.2653,0;7.142,-1.8023,0;-1.6385,-1.9389,0;-2.3977,-3.2319,0;3.2806,2.1646,0;-.1587,-4.5545,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.0029,-.4121,0;-4.2474,.3956,0;-4.2404,1.3956,0;-4.7439,.899,0;-3.1692,2.0041,0;-2.4849,2.1824,0;-2.3066,1.4981,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;-1.7534,-.4878,0;-1.7465,.5122,0;6.7009,-.775,0;6.0555,-1.5388,0;-1.6726,-5.4051,0;1.0231,2.6027,0;1.3667,-2.8346,0;7.6125,-1.6329,0;
Duplicates	ChEBI184507_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184507_s0.sdf