CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191803_s0_p0 (105554)

Formula C₂₂H₂₅NO₆

MW 399.44

InChIKey STJFYCWYHROASW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.3159

PSA 58.62

MR 108.855

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.90327

PM7_Total_Energy_ev -4994.56518

PM7_Electronic_Energy_ev -43518.66109

PM7_Dipole_Debye 1.19078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 385.29

PM7_COSMO_Volue_cubic_ang 462.19

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.2664037904394014

OPENEYE_Name (1~{R},11~{R},13~{R},22~{R})-11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,19}]docosa-2(10),3,5(9),14,16,18-hexaene

SMILES c1cc2c(c3c1C4C(c5cc(c(cc5CCN4C)OC)OC)OC3OC)OCO2

Canonical_SMILES CO[C@@H]1O[C@@H]2c3cc(OC)c(cc3CCN([C@@H]2c2c1c1OCOc1cc2)C)OC

InChI 1/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3

InChI_3D 1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3/t19-,20-,22-/m1/s1

AuxInfo 1/0/N:19,20,21,22,1,2,13,14,3,4,15,6,5,7,9,11,12,8,16,17,10,18,23,27,28,29,24,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s6;s13;;s5;s7s16;s8;;;;;s14s16s19;s9s15;s10s15;s17s18;s11s20;s12s21;s18s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.5,.866,0;3.634,-3.303,0;4.0791,-1.3531,0;1,0,0;2.901,-2.6228,0;3.1235,-1.6479,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;4.5896,-3.0082,0;4.8121,-2.0333,0;2,-3.0567,0;1.099,-2.6228,0;.5,3.2709,0;1.5,-.866,0;2.5,-.866,0;2.5,.866,0;-.8296,-1.2584,0;5.1001,-4.6633,0;5.9902,-.7636,0;2.0225,3.5742,0;.8765,-1.6479,0;-.309,2.6831,0;1.309,2.6831,0;3,0,0;5.3226,-3.6884,0;5.7677,-1.7385,0;2.1961,2.5894,0;-.25,-.433,0;-1,.866,0;3.5228,-3.7904,0;4.1903,-.8656,0;2.3117,-3.4476,0;1.6883,-3.4476,0;.9878,-3.1102,0;.599,-2.6228,0;.1654,3.6425,0;.8346,3.6425,0;1.7169,-1.3165,0;2.25,-.433,0;2.9698,1.037,0;-.9409,-1.7459,0;-.7184,-.771,0;-1.3171,-1.1472,0;4.6127,-4.552,0;5.5876,-4.7746,0;4.9889,-5.1508,0;5.5027,-.6523,0;6.4777,-.8749,0;6.1015,-.2761,0;1.5301,3.4874,0;2.5149,3.6611,0;1.9356,4.0666,0;

Duplicates ChEBI191803_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.sdf

Formula	C₂₂H₂₅NO₆
MW	399.44
InChIKey	STJFYCWYHROASW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.3159
PSA	58.62
MR	108.855
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.90327
PM7_Total_Energy_ev	-4994.56518
PM7_Electronic_Energy_ev	-43518.66109
PM7_Dipole_Debye	1.19078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	385.29
PM7_COSMO_Volue_cubic_ang	462.19
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.2664037904394014
OPENEYE_Name	(1~{R},11~{R},13~{R},22~{R})-11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,19}]docosa-2(10),3,5(9),14,16,18-hexaene
SMILES	c1cc2c(c3c1C4C(c5cc(c(cc5CCN4C)OC)OC)OC3OC)OCO2
Canonical_SMILES	CO[C@@H]1O[C@@H]2c3cc(OC)c(cc3CCN([C@@H]2c2c1c1OCOc1cc2)C)OC
InChI	1/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3
InChI_3D	1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3/t19-,20-,22-/m1/s1
AuxInfo	1/0/N:19,20,21,22,1,2,13,14,3,4,15,6,5,7,9,11,12,8,16,17,10,18,23,27,28,29,24,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s6;s13;;s5;s7s16;s8;;;;;s14s16s19;s9s15;s10s15;s17s18;s11s20;s12s21;s18s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.5,.866,0;3.634,-3.303,0;4.0791,-1.3531,0;1,0,0;2.901,-2.6228,0;3.1235,-1.6479,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;4.5896,-3.0082,0;4.8121,-2.0333,0;2,-3.0567,0;1.099,-2.6228,0;.5,3.2709,0;1.5,-.866,0;2.5,-.866,0;2.5,.866,0;-.8296,-1.2584,0;5.1001,-4.6633,0;5.9902,-.7636,0;2.0225,3.5742,0;.8765,-1.6479,0;-.309,2.6831,0;1.309,2.6831,0;3,0,0;5.3226,-3.6884,0;5.7677,-1.7385,0;2.1961,2.5894,0;-.25,-.433,0;-1,.866,0;3.5228,-3.7904,0;4.1903,-.8656,0;2.3117,-3.4476,0;1.6883,-3.4476,0;.9878,-3.1102,0;.599,-2.6228,0;.1654,3.6425,0;.8346,3.6425,0;1.7169,-1.3165,0;2.25,-.433,0;2.9698,1.037,0;-.9409,-1.7459,0;-.7184,-.771,0;-1.3171,-1.1472,0;4.6127,-4.552,0;5.5876,-4.7746,0;4.9889,-5.1508,0;5.5027,-.6523,0;6.4777,-.8749,0;6.1015,-.2761,0;1.5301,3.4874,0;2.5149,3.6611,0;1.9356,4.0666,0;
Duplicates	ChEBI191803_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191803_s0_p0.sdf