CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193315_t0 (2535804)

Formula C₂₆H₂₉N₃O₆

MW 479.53

InChIKey ADPWEPKOMMYCBM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.4221

PSA 131.69

MR 137.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.13335

PM7_Total_Energy_ev -5913.7719

PM7_Electronic_Energy_ev -59044.22904

PM7_Dipole_Debye 4.01745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 420.64

PM7_COSMO_Volue_cubic_ang 538.6

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.5001725580490337

OPENEYE_Name (1~{R},2~{R},3~{S},17~{R},19~{S})-2,3-dihydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione

SMILES c1cc2c(c3c1C4(C(=[N+]3[O-])C(C5CC67C(=O)NC5(C4O)C(=O)N6CCC7)(C)C)O)C=CC(O2)(C)C

Canonical_SMILES O=C1N2CCC[C@]32C[C@H]2[C@@]1(NC3=O)[C@@H](O)[C@]1(C(=[N](c3c1ccc1c3C=CC(O1)(C)C)O)C2(C)C)O

InChI 1/C26H29N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)18-23(3,4)16-12-24-9-5-11-28(24)21(32)25(16,27-20(24)31)19(30)26(14,18)33/h6-8,10,16,19,30,33H,5,9,11-12H2,1-4H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H30N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)18-23(3,4)16-12-24-9-5-11-28(24)21(32)25(16,27-20(24)31)19(30)26(14,18)33/h6-8,10,16,19,30,33-34H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,19-,24+,25-,26+/m1/s1

AuxInfo 1/1/N:23,24,25,26,12,1,2,7,13,8,15,14,3,4,6,16,5,9,17,10,11,19,20,21,22,18,27,28,29,34,31,32,35,30,33/E:(1,2)(3,4)/F:m/E:m/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;d7;;;;;s12;;s12;s14;;s4s9s17;s8;s9s16;s10s13s14;s11s16s17;s19;s19;s20;s20;s10s22;s11s15s21;s5d9;s29;d10;d11;s6s19;s17;s18;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;0,1.7321,0;1.5,2.5981,0;1,3.4641,0;2.5827,-.3364,0;2.6872,.6581,0;.8601,-.1554,0;2.7518,-1.9456,0;3.2518,-1.0796,0;3.3917,-.9242,0;1.7737,-1.7377,0;3.2872,-1.9187,0;.8601,-.1554,0;1.6691,-.7431,0;0,3.4641,0;3.3917,-.9242,0;2.5827,-.3364,0;.9646,.8392,0;-.9397,3.8061,0;.3039,5.1875,0;3.8301,-.0254,0;5.0739,-1.4066,0;1.8782,1.2459,0;1.6691,-.7431,0;2.4781,.6581,0;3.2213,1.3272,0;3.6007,1.0648,0;-.0534,-.5621,0;-.5,2.5981,0;1.8577,-.0856,0;.0048,-1.2839,0;-.25,-.433,0;-1,.866,0;2,2.5981,0;1.25,3.8971,0;3.2086,-2.1489,0;2.5973,-2.4211,0;3.5864,-.708,0;3.6563,-1.3734,0;3.6109,-.4748,0;3.8723,-1.062,0;1.7214,-2.2349,0;1.2737,-1.7377,0;3.6917,-2.2126,0;.9811,-.6405,0;-1.1107,3.3363,0;-.7687,4.276,0;-1.4095,3.9771,0;.7963,5.1007,0;-.1885,5.2743,0;.3907,5.6799,0;3.3807,.1938,0;4.2795,-.2446,0;4.0493,.424,0;5.2117,-.9259,0;4.9361,-1.8872,0;5.5545,-1.5444,0;1.9305,1.7432,0;2.0769,.3638,0;-.0992,-1.773,0;

Duplicates CHEMBL5193315_t0;CHEMBL5193315_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.sdf

Formula	C₂₆H₂₉N₃O₆
MW	479.53
InChIKey	ADPWEPKOMMYCBM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.4221
PSA	131.69
MR	137.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.13335
PM7_Total_Energy_ev	-5913.7719
PM7_Electronic_Energy_ev	-59044.22904
PM7_Dipole_Debye	4.01745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	420.64
PM7_COSMO_Volue_cubic_ang	538.6
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.5001725580490337
OPENEYE_Name	(1~{R},2~{R},3~{S},17~{R},19~{S})-2,3-dihydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
SMILES	c1cc2c(c3c1C4(C(=[N+]3[O-])C(C5CC67C(=O)NC5(C4O)C(=O)N6CCC7)(C)C)O)C=CC(O2)(C)C
Canonical_SMILES	O=C1N2CCC[C@]32C[C@H]2[C@@]1(NC3=O)[C@@H](O)[C@]1(C(=[N](c3c1ccc1c3C=CC(O1)(C)C)O)C2(C)C)O
InChI	1/C26H29N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)18-23(3,4)16-12-24-9-5-11-28(24)21(32)25(16,27-20(24)31)19(30)26(14,18)33/h6-8,10,16,19,30,33H,5,9,11-12H2,1-4H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H30N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)18-23(3,4)16-12-24-9-5-11-28(24)21(32)25(16,27-20(24)31)19(30)26(14,18)33/h6-8,10,16,19,30,33-34H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,19-,24+,25-,26+/m1/s1
AuxInfo	1/1/N:23,24,25,26,12,1,2,7,13,8,15,14,3,4,6,16,5,9,17,10,11,19,20,21,22,18,27,28,29,34,31,32,35,30,33/E:(1,2)(3,4)/F:m/E:m/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;d7;;;;;s12;;s12;s14;;s4s9s17;s8;s9s16;s10s13s14;s11s16s17;s19;s19;s20;s20;s10s22;s11s15s21;s5d9;s29;d10;d11;s6s19;s17;s18;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;0,1.7321,0;1.5,2.5981,0;1,3.4641,0;2.5827,-.3364,0;2.6872,.6581,0;.8601,-.1554,0;2.7518,-1.9456,0;3.2518,-1.0796,0;3.3917,-.9242,0;1.7737,-1.7377,0;3.2872,-1.9187,0;.8601,-.1554,0;1.6691,-.7431,0;0,3.4641,0;3.3917,-.9242,0;2.5827,-.3364,0;.9646,.8392,0;-.9397,3.8061,0;.3039,5.1875,0;3.8301,-.0254,0;5.0739,-1.4066,0;1.8782,1.2459,0;1.6691,-.7431,0;2.4781,.6581,0;3.2213,1.3272,0;3.6007,1.0648,0;-.0534,-.5621,0;-.5,2.5981,0;1.8577,-.0856,0;.0048,-1.2839,0;-.25,-.433,0;-1,.866,0;2,2.5981,0;1.25,3.8971,0;3.2086,-2.1489,0;2.5973,-2.4211,0;3.5864,-.708,0;3.6563,-1.3734,0;3.6109,-.4748,0;3.8723,-1.062,0;1.7214,-2.2349,0;1.2737,-1.7377,0;3.6917,-2.2126,0;.9811,-.6405,0;-1.1107,3.3363,0;-.7687,4.276,0;-1.4095,3.9771,0;.7963,5.1007,0;-.1885,5.2743,0;.3907,5.6799,0;3.3807,.1938,0;4.2795,-.2446,0;4.0493,.424,0;5.2117,-.9259,0;4.9361,-1.8872,0;5.5545,-1.5444,0;1.9305,1.7432,0;2.0769,.3638,0;-.0992,-1.773,0;
Duplicates	CHEMBL5193315_t0;CHEMBL5193315_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193315_t0.sdf