CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188089 (102452)

Formula C₂₅H₂₂O₅

MW 402.45

InChIKey JCKXVEVCXNXGQW-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 -133.30431

PM7_Total_Energy_ev -4843.40984

PM7_Electronic_Energy_ev -42779.84894

PM7_Dipole_Debye 4.82401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 383

PM7_COSMO_Volue_cubic_ang 474.94

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.019934467233617

OPENEYE_Name (10~{S},11~{R})-10,11,16,16-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1,5,7,13,17-pentaene-4,12-dione

SMILES c1ccc(cc1)c2c3c(c4c(c5c3OC(C(C5=O)C)C)OC(C=C4)(C)C)oc(=O)c2

Canonical_SMILES C[C@@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1

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

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

AuxInfo 1/0/N:22,23,24,25,1,2,3,4,5,13,15,14,19,20,6,7,16,18,8,9,17,10,11,12,21,27,26,29,28,30/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;s10s18;s12s20;s11s21;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.8824,4.2642,0;1.7491,3.7653,0;.0141,3.7681,0;1.7474,2.7601,0;.0124,2.7629,0;.8791,2.2538,0;2.6161,-1.5133,0;1.749,-.0019,0;3.4864,-.005,0;1.7461,-1.013,0;3.4901,-1.0124,0;2.615,.4982,0;2.6142,-2.5184,0;;3.4854,-3.0237,0;.8762,.5038,0;4.3555,.4981,0;.002,-1.0149,0;4.3544,1.5042,0;3.4771,2.0051,0;4.3602,-2.5166,0;6.0785,1.2043,0;2.8303,2.7677,0;6.083,-2.2091,0;4.9619,-4.1599,0;5.2221,-.0009,0;-.8628,-1.5169,0;.8756,-1.5161,0;2.6117,1.4991,0;4.3579,-1.5132,0;.8833,4.7642,0;2.1822,4.0152,0;-.4181,4.0195,0;2.1808,2.5106,0;-.4217,2.5149,0;2.1807,-2.7676,0;-.433,.25,0;3.4853,-3.5237,0;4.5237,1.9747,0;3.7966,2.3897,0;6.1642,1.6969,0;5.9928,.7117,0;6.5711,1.1187,0;3.2116,3.0912,0;2.5069,3.1491,0;2.449,2.4443,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;4.4924,-4.3318,0;5.4314,-3.988,0;5.1338,-4.6294,0;

Duplicates ChEBI188089

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.sdf

Formula	C₂₅H₂₂O₅
MW	402.45
InChIKey	JCKXVEVCXNXGQW-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	-133.30431
PM7_Total_Energy_ev	-4843.40984
PM7_Electronic_Energy_ev	-42779.84894
PM7_Dipole_Debye	4.82401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	383
PM7_COSMO_Volue_cubic_ang	474.94
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.019934467233617
OPENEYE_Name	(10~{S},11~{R})-10,11,16,16-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1,5,7,13,17-pentaene-4,12-dione
SMILES	c1ccc(cc1)c2c3c(c4c(c5c3OC(C(C5=O)C)C)OC(C=C4)(C)C)oc(=O)c2
Canonical_SMILES	C[C@@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1
InChI	1/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3
InChI_3D	1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1
AuxInfo	1/0/N:22,23,24,25,1,2,3,4,5,13,15,14,19,20,6,7,16,18,8,9,17,10,11,12,21,27,26,29,28,30/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;s10s18;s12s20;s11s21;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.8824,4.2642,0;1.7491,3.7653,0;.0141,3.7681,0;1.7474,2.7601,0;.0124,2.7629,0;.8791,2.2538,0;2.6161,-1.5133,0;1.749,-.0019,0;3.4864,-.005,0;1.7461,-1.013,0;3.4901,-1.0124,0;2.615,.4982,0;2.6142,-2.5184,0;;3.4854,-3.0237,0;.8762,.5038,0;4.3555,.4981,0;.002,-1.0149,0;4.3544,1.5042,0;3.4771,2.0051,0;4.3602,-2.5166,0;6.0785,1.2043,0;2.8303,2.7677,0;6.083,-2.2091,0;4.9619,-4.1599,0;5.2221,-.0009,0;-.8628,-1.5169,0;.8756,-1.5161,0;2.6117,1.4991,0;4.3579,-1.5132,0;.8833,4.7642,0;2.1822,4.0152,0;-.4181,4.0195,0;2.1808,2.5106,0;-.4217,2.5149,0;2.1807,-2.7676,0;-.433,.25,0;3.4853,-3.5237,0;4.5237,1.9747,0;3.7966,2.3897,0;6.1642,1.6969,0;5.9928,.7117,0;6.5711,1.1187,0;3.2116,3.0912,0;2.5069,3.1491,0;2.449,2.4443,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;4.4924,-4.3318,0;5.4314,-3.988,0;5.1338,-4.6294,0;
Duplicates	ChEBI188089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188089.sdf