CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188173_s0 (102526)

Formula C₂₅H₂₂O₅

MW 402.45

InChIKey YRHQANFINIANSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.2439

PSA 65.74

MR 116.228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.41871

PM7_Total_Energy_ev -4843.37381

PM7_Electronic_Energy_ev -42590.43691

PM7_Dipole_Debye 8.55363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 383

PM7_COSMO_Volue_cubic_ang 472.09

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.029991349902534

OPENEYE_Name (16~{R},17~{R})-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

SMILES c1ccc(cc1)c2c3c4c(c5c(c3oc(=O)c2)C(=O)C(C(O5)C)C)C=CC(O4)(C)C

Canonical_SMILES C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(C)C

InChI 1/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3

InChI_3D 1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1

AuxInfo 1/0/N:22,23,24,25,1,2,3,4,5,13,15,14,19,20,6,7,16,18,8,9,17,11,10,12,21,27,26,29,28,30/E:(3,4)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s9;s14;s17;s19;s15;s19;s20;s21;s21;d17;d18;s12s18;s11s20;s10s21;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:7.6142,-1.3785,0;6.7502,-1.882,0;7.616,-.3784,0;5.8791,-1.3803,0;6.7449,.1232,0;5.872,-.3752,0;2.6161,-1.5133,0;3.4864,-.005,0;1.749,-.0019,0;3.4901,-1.0124,0;1.7461,-1.013,0;2.615,.4982,0;2.6142,-2.5184,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3555,.4981,0;.8762,.5038,0;3.4771,2.0051,0;;.002,-1.0149,0;4.3602,-2.5166,0;-.5977,1.6448,0;-.3377,-1.9554,0;5.3446,-2.3409,0;4.9619,-4.1599,0;.8779,1.5038,0;3.4719,3.0051,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;8.0475,-1.628,0;6.7514,-2.382,0;8.0491,-.1286,0;5.4471,-1.6321,0;6.7458,.6232,0;2.1807,-2.7676,0;4.7867,1.7555,0;3.4853,-3.5237,0;-.4923,-.0872,0;-.4906,-.9292,0;-1.0676,1.474,0;-.1277,1.8155,0;-.7684,2.1147,0;.1326,-2.1253,0;-.5075,-2.4257,0;-.808,-1.7856,0;5.2568,-1.8487,0;5.4325,-2.8331,0;5.8369,-2.253,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;

Duplicates ChEBI188173_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.sdf

Formula	C₂₅H₂₂O₅
MW	402.45
InChIKey	YRHQANFINIANSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.2439
PSA	65.74
MR	116.228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.41871
PM7_Total_Energy_ev	-4843.37381
PM7_Electronic_Energy_ev	-42590.43691
PM7_Dipole_Debye	8.55363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	383
PM7_COSMO_Volue_cubic_ang	472.09
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.029991349902534
OPENEYE_Name	(16~{R},17~{R})-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
SMILES	c1ccc(cc1)c2c3c4c(c5c(c3oc(=O)c2)C(=O)C(C(O5)C)C)C=CC(O4)(C)C
Canonical_SMILES	C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(C)C
InChI	1/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3
InChI_3D	1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1
AuxInfo	1/0/N:22,23,24,25,1,2,3,4,5,13,15,14,19,20,6,7,16,18,8,9,17,11,10,12,21,27,26,29,28,30/E:(3,4)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s9;s14;s17;s19;s15;s19;s20;s21;s21;d17;d18;s12s18;s11s20;s10s21;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:7.6142,-1.3785,0;6.7502,-1.882,0;7.616,-.3784,0;5.8791,-1.3803,0;6.7449,.1232,0;5.872,-.3752,0;2.6161,-1.5133,0;3.4864,-.005,0;1.749,-.0019,0;3.4901,-1.0124,0;1.7461,-1.013,0;2.615,.4982,0;2.6142,-2.5184,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3555,.4981,0;.8762,.5038,0;3.4771,2.0051,0;;.002,-1.0149,0;4.3602,-2.5166,0;-.5977,1.6448,0;-.3377,-1.9554,0;5.3446,-2.3409,0;4.9619,-4.1599,0;.8779,1.5038,0;3.4719,3.0051,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;8.0475,-1.628,0;6.7514,-2.382,0;8.0491,-.1286,0;5.4471,-1.6321,0;6.7458,.6232,0;2.1807,-2.7676,0;4.7867,1.7555,0;3.4853,-3.5237,0;-.4923,-.0872,0;-.4906,-.9292,0;-1.0676,1.474,0;-.1277,1.8155,0;-.7684,2.1147,0;.1326,-2.1253,0;-.5075,-2.4257,0;-.808,-1.7856,0;5.2568,-1.8487,0;5.4325,-2.8331,0;5.8369,-2.253,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;
Duplicates	ChEBI188173_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188173_s0.sdf