CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187043_s0 (101502)

Formula C₂₅H₂₆O₇

MW 438.48

InChIKey OFSUVJPCIYIGKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 4.2706

PSA 131.36

MR 124.614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.33565

PM7_Total_Energy_ev -5488.26922

PM7_Electronic_Energy_ev -46460.19874

PM7_Dipole_Debye 4.09764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 445.51

PM7_COSMO_Volue_cubic_ang 515.89

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.131730653643877

OPENEYE_Name 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]chromen-4-one

SMILES c1cc(c(c(c1c2coc3cc(c(c(c3c2=O)O)CC(C(=C)C)O)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)C[C@H](C(=C)C)O)C

InChI 1/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3

InChI_3D 1S/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3/t19-/m1/s1

AuxInfo 1/0/N:21,22,16,20,17,23,1,2,24,3,13,19,18,4,6,7,14,9,25,10,8,5,11,12,15,28,32,29,30,31,26,27/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s2d6;s3d7;d4s6;d5s7;;s4d13;s5s14;;;d16;d17;s18;s19;s19;s6s17;s7;s18s24;d15;s8s13;s9;s10;s11;s12;s25;s1;s2;s3;s13;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;6.0758,-.5157,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4627,-1.005,0;7.8163,.4694,0;-2.5959,-1.5038,0;7.8249,1.4694,0;-2.5945,-2.5038,0;8.6952,1.962,0;6.9632,1.9768,0;6.946,-.0231,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;-1.2294,-1.8678,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;3.911,1.2524,0;-3.4634,-.505,0;-3.8953,-1.2556,0;8.2472,.2157,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;8.9415,1.5268,0;8.4489,2.3971,0;9.1303,2.2082,0;7.2169,2.4077,0;6.7095,1.546,0;6.5323,2.2305,0;7.1923,-.4583,0;6.6998,.412,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;7.3673,-1.78,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;-.7294,-1.8671,0;

Duplicates ChEBI187043_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.sdf

Formula	C₂₅H₂₆O₇
MW	438.48
InChIKey	OFSUVJPCIYIGKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	4.2706
PSA	131.36
MR	124.614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.33565
PM7_Total_Energy_ev	-5488.26922
PM7_Electronic_Energy_ev	-46460.19874
PM7_Dipole_Debye	4.09764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	445.51
PM7_COSMO_Volue_cubic_ang	515.89
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.131730653643877
OPENEYE_Name	3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]chromen-4-one
SMILES	c1cc(c(c(c1c2coc3cc(c(c(c3c2=O)O)CC(C(=C)C)O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)C[C@H](C(=C)C)O)C
InChI	1/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3
InChI_3D	1S/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3/t19-/m1/s1
AuxInfo	1/0/N:21,22,16,20,17,23,1,2,24,3,13,19,18,4,6,7,14,9,25,10,8,5,11,12,15,28,32,29,30,31,26,27/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s2d6;s3d7;d4s6;d5s7;;s4d13;s5s14;;;d16;d17;s18;s19;s19;s6s17;s7;s18s24;d15;s8s13;s9;s10;s11;s12;s25;s1;s2;s3;s13;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;6.0758,-.5157,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4627,-1.005,0;7.8163,.4694,0;-2.5959,-1.5038,0;7.8249,1.4694,0;-2.5945,-2.5038,0;8.6952,1.962,0;6.9632,1.9768,0;6.946,-.0231,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;-1.2294,-1.8678,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;3.911,1.2524,0;-3.4634,-.505,0;-3.8953,-1.2556,0;8.2472,.2157,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;8.9415,1.5268,0;8.4489,2.3971,0;9.1303,2.2082,0;7.2169,2.4077,0;6.7095,1.546,0;6.5323,2.2305,0;7.1923,-.4583,0;6.6998,.412,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;7.3673,-1.78,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;-.7294,-1.8671,0;
Duplicates	ChEBI187043_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187043_s0.sdf