CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188660 (102969)

Formula C₂₃H₃₀O₇

MW 418.49

InChIKey NLJJSPKWNBUDNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.5879

PSA 86.61

MR 114.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.41095

PM7_Total_Energy_ev -5295.53169

PM7_Electronic_Energy_ev -48994.70699

PM7_Dipole_Debye 3.96766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 394.9

PM7_COSMO_Volue_cubic_ang 504.66

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.402424356856266

OPENEYE_Name (9~{S},10~{S})-4,5,14,15,16-pentamethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol

SMILES c1c2c(c(c(c1OC)OC)O)-c3c(cc(c(c3OC)OC)OC)CC(C(C2)C)(C)O

Canonical_SMILES COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O

InChI 1/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3

InChI_3D 1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1

AuxInfo 1/0/N:17,18,19,20,22,23,21,13,1,2,14,15,5,6,7,8,3,4,9,11,12,10,16,24,25,26,27,29,30,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;s5;s6;s13;s14s15;s15;s16;;;;;;s9;s16;s7s19;s8s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;/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;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;2.875,-1.5155,0;-1.1248,6.198,0;2.3393,3.198,0;3.75,1.732,0;1.4732,5.698,0;1.5,2.5981,0;-4.1063,1.1981,0;1.875,-1.5155,0;-.2588,5.698,0;1.4732,2.698,0;3.25,.866,0;1.4732,4.698,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;2.875,-1.0155,0;2.875,-2.0155,0;3.375,-1.5155,0;-1.3748,5.765,0;-1.5579,6.448,0;-.8748,6.631,0;2.0893,3.631,0;2.5893,2.765,0;2.7723,3.448,0;4.183,1.482,0;3.317,1.9821,0;4,2.1651,0;.9732,5.698,0;1.9732,5.698,0;1.4732,6.198,0;1.25,3.0311,0;-4.5393,1.4481,0;

Duplicates ChEBI188660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.sdf

Formula	C₂₃H₃₀O₇
MW	418.49
InChIKey	NLJJSPKWNBUDNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.5879
PSA	86.61
MR	114.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.41095
PM7_Total_Energy_ev	-5295.53169
PM7_Electronic_Energy_ev	-48994.70699
PM7_Dipole_Debye	3.96766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	394.9
PM7_COSMO_Volue_cubic_ang	504.66
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.402424356856266
OPENEYE_Name	(9~{S},10~{S})-4,5,14,15,16-pentamethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol
SMILES	c1c2c(c(c(c1OC)OC)O)-c3c(cc(c(c3OC)OC)OC)CC(C(C2)C)(C)O
Canonical_SMILES	COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O
InChI	1/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3
InChI_3D	1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1
AuxInfo	1/0/N:17,18,19,20,22,23,21,13,1,2,14,15,5,6,7,8,3,4,9,11,12,10,16,24,25,26,27,29,30,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;s5;s6;s13;s14s15;s15;s16;;;;;;s9;s16;s7s19;s8s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;/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;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;2.875,-1.5155,0;-1.1248,6.198,0;2.3393,3.198,0;3.75,1.732,0;1.4732,5.698,0;1.5,2.5981,0;-4.1063,1.1981,0;1.875,-1.5155,0;-.2588,5.698,0;1.4732,2.698,0;3.25,.866,0;1.4732,4.698,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;2.875,-1.0155,0;2.875,-2.0155,0;3.375,-1.5155,0;-1.3748,5.765,0;-1.5579,6.448,0;-.8748,6.631,0;2.0893,3.631,0;2.5893,2.765,0;2.7723,3.448,0;4.183,1.482,0;3.317,1.9821,0;4,2.1651,0;.9732,5.698,0;1.9732,5.698,0;1.4732,6.198,0;1.25,3.0311,0;-4.5393,1.4481,0;
Duplicates	ChEBI188660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188660.sdf