CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191764_t0 (105515)

Formula C₂₈H₂₈O₆

MW 460.53

InChIKey NKTLGMPGRFCLNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 6.2345

PSA 89.13

MR 135.998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.32892

PM7_Total_Energy_ev -5588.69388

PM7_Electronic_Energy_ev -51740.85013

PM7_Dipole_Debye 2.77757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 454.83

PM7_COSMO_Volue_cubic_ang 541.35

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.0271522736338254

OPENEYE_Name 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,5,9,11,15,19,21-octaen-2-one

SMILES c1c2c(c(c3c1oc4c(c3=O)c5c(c(c4CC=C(C)C)O)OC(C=C5)(C)C)O)C=CC(O2)(C)C

Canonical_SMILES CC(=CCc1c(O)c2OC(C)(C)C=Cc2c2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C

InChI 1/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3

InChI_3D 1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3

AuxInfo 1/0/N:22,23,26,27,24,25,18,28,14,13,16,15,1,19,4,2,6,7,8,3,5,11,12,17,10,9,21,20,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d1s4;s1d5;s2;s3d6;d4s5;s6d9;s2;s4;d13;d14;s3s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;d17;s8s10;s7s21;s9s20;s11;s12;s1;s13;s14;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:-5.2053,-3.0637,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.7098,-3.0393,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-1.7409,-.02,0;-6.9506,-1.0555,0;-.8808,.4928,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.6935,-5.0392,0;-2.5555,-5.5463,0;;-7.8201,-2.5677,0;-3.4255,-5.0533,0;-2.5473,-6.5462,0;.5784,1.6517,0;.9866,-.1629,0;-8.1626,-3.5072,0;-9.5432,-2.2621,0;-1.7017,-4.0393,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-2.1771,.2244,0;-6.9521,-.5555,0;-.8877,.9928,0;-8.2517,-1.309,0;-1.2585,-5.2857,0;-3.1791,-4.6183,0;-3.8606,-4.8068,0;-3.672,-5.4883,0;-3.0473,-6.5503,0;-2.5433,-7.0462,0;-2.0474,-6.5422,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-7.6928,-3.6785,0;-8.6324,-3.336,0;-8.3338,-3.977,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;-1.2017,-4.0352,0;-2.2017,-4.0433,0;-5.6518,.1982,0;.4631,-2.7619,0;

Duplicates ChEBI191764_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.sdf

Formula	C₂₈H₂₈O₆
MW	460.53
InChIKey	NKTLGMPGRFCLNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	6.2345
PSA	89.13
MR	135.998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.32892
PM7_Total_Energy_ev	-5588.69388
PM7_Electronic_Energy_ev	-51740.85013
PM7_Dipole_Debye	2.77757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	454.83
PM7_COSMO_Volue_cubic_ang	541.35
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.0271522736338254
OPENEYE_Name	10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,5,9,11,15,19,21-octaen-2-one
SMILES	c1c2c(c(c3c1oc4c(c3=O)c5c(c(c4CC=C(C)C)O)OC(C=C5)(C)C)O)C=CC(O2)(C)C
Canonical_SMILES	CC(=CCc1c(O)c2OC(C)(C)C=Cc2c2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C
InChI	1/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3
InChI_3D	1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3
AuxInfo	1/0/N:22,23,26,27,24,25,18,28,14,13,16,15,1,19,4,2,6,7,8,3,5,11,12,17,10,9,21,20,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d1s4;s1d5;s2;s3d6;d4s5;s6d9;s2;s4;d13;d14;s3s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;d17;s8s10;s7s21;s9s20;s11;s12;s1;s13;s14;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:-5.2053,-3.0637,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.7098,-3.0393,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-1.7409,-.02,0;-6.9506,-1.0555,0;-.8808,.4928,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.6935,-5.0392,0;-2.5555,-5.5463,0;;-7.8201,-2.5677,0;-3.4255,-5.0533,0;-2.5473,-6.5462,0;.5784,1.6517,0;.9866,-.1629,0;-8.1626,-3.5072,0;-9.5432,-2.2621,0;-1.7017,-4.0393,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-2.1771,.2244,0;-6.9521,-.5555,0;-.8877,.9928,0;-8.2517,-1.309,0;-1.2585,-5.2857,0;-3.1791,-4.6183,0;-3.8606,-4.8068,0;-3.672,-5.4883,0;-3.0473,-6.5503,0;-2.5433,-7.0462,0;-2.0474,-6.5422,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-7.6928,-3.6785,0;-8.6324,-3.336,0;-8.3338,-3.977,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;-1.2017,-4.0352,0;-2.2017,-4.0433,0;-5.6518,.1982,0;.4631,-2.7619,0;
Duplicates	ChEBI191764_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t0.sdf