CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4410 (1743)

Formula C₂₃H₂₈O₆

MW 400.47

InChIKey RTZKSTLPRTWFEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.4875

PSA 55.38

MR 110.955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.53229

PM7_Total_Energy_ev -4972.45701

PM7_Electronic_Energy_ev -45502.93742

PM7_Dipole_Debye 1.85002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 378.91

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.2265

PM7_Electronigativity_ev 4.2265

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.093437507324505

OPENEYE_Name (9~{R},10~{S})-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene

SMILES c1c2c(c(c3c1OCO3)OC)-c4c(cc(c(c4OC)OC)OC)CC(C(C2)C)C

Canonical_SMILES COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1

InChI 1/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3

InChI_3D 1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1

AuxInfo 1/0/N:19,18,20,23,22,21,14,13,2,1,15,17,16,6,5,9,7,4,3,12,8,11,10,26,29,28,27,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;d7;s2;d3s8;d4;d9s11;s5;s6;;s13;s14s16;s16;s17;;;;;s7s15;s8s15;s9s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-1.1248,-4.198,0;0,-1.7321,0;-.2588,-2.698,0;-.5,-.866,0;-1.1248,-3.198,0;1,0,0;1.5,-.866,0;-.2588,-4.698,0;1,-1.7321,0;.6072,-3.198,0;.6072,-4.198,0;-1.4659,-.6072,0;-2.0908,-2.9392,0;2.5827,.3364,0;-2.332,-1.1072,0;-2.5908,-2.0731,0;-4.082,-1.1072,0;-3.8282,-3.3106,0;-1.1248,-6.198,0;2.875,-3.2476,0;1.4732,-1.698,0;1.4732,-5.698,0;1.6691,.7431,0;2.4781,-.6581,0;-.2588,-5.698,0;1.875,-3.2476,0;1.4732,-2.698,0;1.4732,-4.698,0;-.25,.433,0;-1.5579,-4.448,0;-1.8195,-.2537,0;-1.2159,-.1742,0;-2.0908,-3.4392,0;-2.5737,-3.0686,0;2.7372,.8119,0;3.0717,.2325,0;-2.4614,-.6242,0;-3.0238,-1.8231,0;-4.082,-.6072,0;-4.082,-1.6072,0;-4.582,-1.1072,0;-3.4747,-3.6641,0;-4.1818,-2.957,0;-4.1818,-3.6641,0;-1.3748,-5.765,0;-1.5579,-6.448,0;-.8748,-6.631,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;.9732,-1.698,0;1.9732,-1.698,0;1.4732,-1.198,0;.9732,-5.698,0;1.9732,-5.698,0;1.4732,-6.198,0;

Duplicates ChEBI4410;ChEBI5517;ChEBI132471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.sdf

Formula	C₂₃H₂₈O₆
MW	400.47
InChIKey	RTZKSTLPRTWFEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.4875
PSA	55.38
MR	110.955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.53229
PM7_Total_Energy_ev	-4972.45701
PM7_Electronic_Energy_ev	-45502.93742
PM7_Dipole_Debye	1.85002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	378.91
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.2265
PM7_Electronigativity_ev	4.2265
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.093437507324505
OPENEYE_Name	(9~{R},10~{S})-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene
SMILES	c1c2c(c(c3c1OCO3)OC)-c4c(cc(c(c4OC)OC)OC)CC(C(C2)C)C
Canonical_SMILES	COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
InChI	1/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
InChI_3D	1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1
AuxInfo	1/0/N:19,18,20,23,22,21,14,13,2,1,15,17,16,6,5,9,7,4,3,12,8,11,10,26,29,28,27,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;d7;s2;d3s8;d4;d9s11;s5;s6;;s13;s14s16;s16;s17;;;;;s7s15;s8s15;s9s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-1.1248,-4.198,0;0,-1.7321,0;-.2588,-2.698,0;-.5,-.866,0;-1.1248,-3.198,0;1,0,0;1.5,-.866,0;-.2588,-4.698,0;1,-1.7321,0;.6072,-3.198,0;.6072,-4.198,0;-1.4659,-.6072,0;-2.0908,-2.9392,0;2.5827,.3364,0;-2.332,-1.1072,0;-2.5908,-2.0731,0;-4.082,-1.1072,0;-3.8282,-3.3106,0;-1.1248,-6.198,0;2.875,-3.2476,0;1.4732,-1.698,0;1.4732,-5.698,0;1.6691,.7431,0;2.4781,-.6581,0;-.2588,-5.698,0;1.875,-3.2476,0;1.4732,-2.698,0;1.4732,-4.698,0;-.25,.433,0;-1.5579,-4.448,0;-1.8195,-.2537,0;-1.2159,-.1742,0;-2.0908,-3.4392,0;-2.5737,-3.0686,0;2.7372,.8119,0;3.0717,.2325,0;-2.4614,-.6242,0;-3.0238,-1.8231,0;-4.082,-.6072,0;-4.082,-1.6072,0;-4.582,-1.1072,0;-3.4747,-3.6641,0;-4.1818,-2.957,0;-4.1818,-3.6641,0;-1.3748,-5.765,0;-1.5579,-6.448,0;-.8748,-6.631,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;.9732,-1.698,0;1.9732,-1.698,0;1.4732,-1.198,0;.9732,-5.698,0;1.9732,-5.698,0;1.4732,-6.198,0;
Duplicates	ChEBI4410;ChEBI5517;ChEBI132471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4410.sdf