CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197527 (2540400)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey LPOJHKDMSLEMHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.217

PSA 93.06

MR 117.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.79746

PM7_Total_Energy_ev -5193.65158

PM7_Electronic_Energy_ev -47455.50007

PM7_Dipole_Debye 6.95655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 399.92

PM7_COSMO_Volue_cubic_ang 508.46

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 3.0539951952133446

OPENEYE_Name (10~{S})-5-hydroxy-6-[(2~{S},3~{R})-3-hydroxy-2-methyl-butanoyl]-2,2-dimethyl-10-phenyl-9,10-dihydropyrano[2,3-f]chromen-8-one

SMILES c1ccc(cc1)C2c3c4c(c(c(c3OC(=O)C2)C(=O)C(C)C(C)O)O)C=CC(O4)(C)C

Canonical_SMILES O=C1Oc2c(C(=O)[C@H]([C@H](O)C)C)c(O)c3c(c2[C@@H](C1)c1ccccc1)OC(C=C3)(C)C

InChI 1/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3

InChI_3D 1S/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3/t13-,14+,17-/m0/s1

AuxInfo 1/0/N:22,23,20,21,1,2,3,4,5,13,14,17,24,25,8,6,18,15,9,7,16,12,10,11,19,31,26,27,30,28,29/E:(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s7d9;s6d7;s6;d13;;s7;s15;s8s9s17;s14;s19;s19;;;s16s22;s23s24;d15;d16;s11s15;s10s19;s12;s25;s1;s2;s3;s4;s5;s13;s14;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s30;s31;/rC:4.1571,-4.6035,0;3.218,-4.2599,0;4.928,-3.9665,0;3.048,-3.2692,0;4.758,-2.9758,0;1.5098,.8605,0;3.0288,1.7326,0;3.8171,-2.6221,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;.5098,.866,0;;5.0414,-.0275,0;3.5324,2.5965,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;.6649,-1.8597,0;-1.15,-1.4621,0;4.5367,3.5923,0;6.5324,2.5839,0;4.5324,2.5923,0;5.5324,2.5881,0;6.0414,-.0312,0;3.0361,3.4646,0;4.5383,.8534,0;1.5058,-.8814,0;1.5231,2.6011,0;5.5282,1.5881,0;4.2417,-5.0963,0;2.8339,-4.5801,0;5.3968,-4.1404,0;2.5784,-3.0974,0;5.1434,-2.6573,0;.2628,1.3007,0;-.5,.0035,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.0507,-1.0666,0;.1719,-1.9431,0;1.1579,-1.7763,0;.7484,-2.3527,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;6.5303,2.0839,0;7.0324,2.5818,0;6.5345,3.0839,0;4.5303,2.0923,0;5.5345,3.0881,0;1.0231,2.6027,0;5.9602,1.3363,0;

Duplicates CHEMBL5197527;CHEMBL5199562

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	LPOJHKDMSLEMHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.217
PSA	93.06
MR	117.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.79746
PM7_Total_Energy_ev	-5193.65158
PM7_Electronic_Energy_ev	-47455.50007
PM7_Dipole_Debye	6.95655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	399.92
PM7_COSMO_Volue_cubic_ang	508.46
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	3.0539951952133446
OPENEYE_Name	(10~{S})-5-hydroxy-6-[(2~{S},3~{R})-3-hydroxy-2-methyl-butanoyl]-2,2-dimethyl-10-phenyl-9,10-dihydropyrano[2,3-f]chromen-8-one
SMILES	c1ccc(cc1)C2c3c4c(c(c(c3OC(=O)C2)C(=O)C(C)C(C)O)O)C=CC(O4)(C)C
Canonical_SMILES	O=C1Oc2c(C(=O)[C@H]([C@H](O)C)C)c(O)c3c(c2[C@@H](C1)c1ccccc1)OC(C=C3)(C)C
InChI	1/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3
InChI_3D	1S/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3/t13-,14+,17-/m0/s1
AuxInfo	1/0/N:22,23,20,21,1,2,3,4,5,13,14,17,24,25,8,6,18,15,9,7,16,12,10,11,19,31,26,27,30,28,29/E:(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s7d9;s6d7;s6;d13;;s7;s15;s8s9s17;s14;s19;s19;;;s16s22;s23s24;d15;d16;s11s15;s10s19;s12;s25;s1;s2;s3;s4;s5;s13;s14;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s30;s31;/rC:4.1571,-4.6035,0;3.218,-4.2599,0;4.928,-3.9665,0;3.048,-3.2692,0;4.758,-2.9758,0;1.5098,.8605,0;3.0288,1.7326,0;3.8171,-2.6221,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;.5098,.866,0;;5.0414,-.0275,0;3.5324,2.5965,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;.6649,-1.8597,0;-1.15,-1.4621,0;4.5367,3.5923,0;6.5324,2.5839,0;4.5324,2.5923,0;5.5324,2.5881,0;6.0414,-.0312,0;3.0361,3.4646,0;4.5383,.8534,0;1.5058,-.8814,0;1.5231,2.6011,0;5.5282,1.5881,0;4.2417,-5.0963,0;2.8339,-4.5801,0;5.3968,-4.1404,0;2.5784,-3.0974,0;5.1434,-2.6573,0;.2628,1.3007,0;-.5,.0035,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.0507,-1.0666,0;.1719,-1.9431,0;1.1579,-1.7763,0;.7484,-2.3527,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;6.5303,2.0839,0;7.0324,2.5818,0;6.5345,3.0839,0;4.5303,2.0923,0;5.5345,3.0881,0;1.0231,2.6027,0;5.9602,1.3363,0;
Duplicates	CHEMBL5197527;CHEMBL5199562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197527.sdf