CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186988_s0 (2528874)

Formula C₂₂H₁₉NO₆

MW 393.4

InChIKey QZIJFJAEECAMHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.1326

PSA 58.62

MR 109.081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.87159

PM7_Total_Energy_ev -4913.39327

PM7_Electronic_Energy_ev -41067.10069

PM7_Dipole_Debye 4.01607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 364.62

PM7_COSMO_Volue_cubic_ang 434.77

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.7451361536339816

OPENEYE_Name (23~{S},24~{S})-15,23-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2c(cc6c5OCO6)OC)OC)C

Canonical_SMILES COc1cc2OCOc2c2c1c1ccc3c(c1N([C@H]2OC)C)cc1c(c3)OCO1

InChI 1/C22H19NO6/c1-23-20-12(5-4-11-6-14-15(7-13(11)20)27-9-26-14)18-16(24-2)8-17-21(29-10-28-17)19(18)22(23)25-3/h4-8,22H,9-10H2,1-3H3

InChI_3D 1S/C22H19NO6/c1-23-20-12(5-4-11-6-14-15(7-13(11)20)27-9-26-14)18-16(24-2)8-17-21(29-10-28-17)19(18)22(23)25-3/h4-8,22H,9-10H2,1-3H3/t22-/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,17,18,6,8,7,12,13,16,14,9,10,11,15,19,23,28,29,24,25,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;;;s10;;;;s11s19s20;s12s17;s13s17;s14s18;s15s18;s16s21;s19s22;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;4.0827,-1.2024,0;-1,5.869,0;1,3.4641,0;3.25,2.5981,0;-3,1.7321,0;3.5842,4.4047,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;2.6445,4.0626,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;.9132,3.9565,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;3.4131,4.8745,0;3.7552,3.9348,0;4.054,4.5757,0;

Duplicates CHEMBL5186988_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.sdf

Formula	C₂₂H₁₉NO₆
MW	393.4
InChIKey	QZIJFJAEECAMHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.1326
PSA	58.62
MR	109.081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.87159
PM7_Total_Energy_ev	-4913.39327
PM7_Electronic_Energy_ev	-41067.10069
PM7_Dipole_Debye	4.01607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	364.62
PM7_COSMO_Volue_cubic_ang	434.77
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.7451361536339816
OPENEYE_Name	(23~{S},24~{S})-15,23-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2c(cc6c5OCO6)OC)OC)C
Canonical_SMILES	COc1cc2OCOc2c2c1c1ccc3c(c1N([C@H]2OC)C)cc1c(c3)OCO1
InChI	1/C22H19NO6/c1-23-20-12(5-4-11-6-14-15(7-13(11)20)27-9-26-14)18-16(24-2)8-17-21(29-10-28-17)19(18)22(23)25-3/h4-8,22H,9-10H2,1-3H3
InChI_3D	1S/C22H19NO6/c1-23-20-12(5-4-11-6-14-15(7-13(11)20)27-9-26-14)18-16(24-2)8-17-21(29-10-28-17)19(18)22(23)25-3/h4-8,22H,9-10H2,1-3H3/t22-/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,17,18,6,8,7,12,13,16,14,9,10,11,15,19,23,28,29,24,25,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;;;s10;;;;s11s19s20;s12s17;s13s17;s14s18;s15s18;s16s21;s19s22;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;4.0827,-1.2024,0;-1,5.869,0;1,3.4641,0;3.25,2.5981,0;-3,1.7321,0;3.5842,4.4047,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;2.6445,4.0626,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;.9132,3.9565,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;3.4131,4.8745,0;3.7552,3.9348,0;4.054,4.5757,0;
Duplicates	CHEMBL5186988_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186988_s0.sdf