CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182196 (97419)

Formula C₂₆H₂₇N₃O₅

MW 461.52

InChIKey WUZAONONDREMBU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.0531

PSA 100.87

MR 132.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.51205

PM7_Total_Energy_ev -5591.46603

PM7_Electronic_Energy_ev -53960.68154

PM7_Dipole_Debye 8.36534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 415.84

PM7_COSMO_Volue_cubic_ang 522.89

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 2.8032124519039407

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

SMILES c1cc2c(c3c1c4c(n3O)C(C5CC67C(=O)NC5(C4=O)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C

Canonical_SMILES O=C1N2CCC[C@]32C[C@@H]2[C@@]1(NC3=O)C(=O)c1c3ccc4c(c3n(c1C2(C)C)O)C=CC(O4)(C)C

InChI 1/C26H27N3O5/c1-23(2)10-8-13-15(34-23)7-6-14-17-19(29(33)18(13)14)24(3,4)16-12-25-9-5-11-28(25)22(32)26(16,20(17)30)27-21(25)31/h6-8,10,16,33H,5,9,11-12H2,1-4H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H27N3O5/c1-23(2)10-8-13-15(34-23)7-6-14-17-19(29(33)18(13)14)24(3,4)16-12-25-9-5-11-28(25)22(32)26(16,20(17)30)27-21(25)31/h6-8,10,16,33H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,25-,26+/m0/s1

AuxInfo 1/1/N:25,26,23,24,14,1,2,9,15,10,17,16,5,3,7,18,4,6,8,11,13,12,20,19,22,21,28,29,27,30,32,31,34,33/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;d3s5;s2d5;d4;s5;d9;s4;;;;s14;;s14;s16;s8s18;s10;s11s12s18;s13s15s16;s19;s19;s20;s20;s6s8;s13s21;s12s17s22;d11;d12;d13;s7s20;s27;s1;s2;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s34;/rC:;-.5,-.866,0;1,0,0;1.6691,.7431,0;1,-1.7321,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;1.5,-2.5981,0;1,-3.4641,0;4.6961,5.0833,0;2.9736,4.9023,0;4.8007,4.0888,0;2.909,2.2986,0;3.8871,2.5065,0;4.0962,2.5065,0;2.409,3.1646,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;3.7826,5.4901,0;3.9917,3.501,0;5.0739,1.4066,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;2.4781,-.6581,0;4.6961,5.0833,0;3.0781,3.9078,0;4.8007,4.0888,0;2.06,5.309,0;5.7142,3.6821,0;-.5,-2.5981,0;3.7787,-1.8291,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;3.0635,1.8231,0;2.4522,2.0952,0;4.3871,2.5065,0;3.9394,2.0092,0;4.5768,2.6443,0;4.3154,2.0571,0;2.0045,2.8707,0;2.0744,3.5362,0;2.8304,2.1221,0;4.9361,1.8872,0;5.2117,.9259,0;5.5545,1.5444,0;4.6082,-.4295,0;3.7094,-.8679,0;4.378,-1.0981,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;5.1007,5.3772,0;3.6747,-2.3182,0;

Duplicates ChEBI182196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.sdf

Formula	C₂₆H₂₇N₃O₅
MW	461.52
InChIKey	WUZAONONDREMBU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.0531
PSA	100.87
MR	132.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.51205
PM7_Total_Energy_ev	-5591.46603
PM7_Electronic_Energy_ev	-53960.68154
PM7_Dipole_Debye	8.36534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	415.84
PM7_COSMO_Volue_cubic_ang	522.89
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	2.8032124519039407
OPENEYE_Name	(1~{R},17~{S},19~{S})-14-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4(13),5,7(12),10-pentaene-2,24,26-trione
SMILES	c1cc2c(c3c1c4c(n3O)C(C5CC67C(=O)NC5(C4=O)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C
Canonical_SMILES	O=C1N2CCC[C@]32C[C@@H]2[C@@]1(NC3=O)C(=O)c1c3ccc4c(c3n(c1C2(C)C)O)C=CC(O4)(C)C
InChI	1/C26H27N3O5/c1-23(2)10-8-13-15(34-23)7-6-14-17-19(29(33)18(13)14)24(3,4)16-12-25-9-5-11-28(25)22(32)26(16,20(17)30)27-21(25)31/h6-8,10,16,33H,5,9,11-12H2,1-4H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H27N3O5/c1-23(2)10-8-13-15(34-23)7-6-14-17-19(29(33)18(13)14)24(3,4)16-12-25-9-5-11-28(25)22(32)26(16,20(17)30)27-21(25)31/h6-8,10,16,33H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,25-,26+/m0/s1
AuxInfo	1/1/N:25,26,23,24,14,1,2,9,15,10,17,16,5,3,7,18,4,6,8,11,13,12,20,19,22,21,28,29,27,30,32,31,34,33/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;d3s5;s2d5;d4;s5;d9;s4;;;;s14;;s14;s16;s8s18;s10;s11s12s18;s13s15s16;s19;s19;s20;s20;s6s8;s13s21;s12s17s22;d11;d12;d13;s7s20;s27;s1;s2;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s34;/rC:;-.5,-.866,0;1,0,0;1.6691,.7431,0;1,-1.7321,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;1.5,-2.5981,0;1,-3.4641,0;4.6961,5.0833,0;2.9736,4.9023,0;4.8007,4.0888,0;2.909,2.2986,0;3.8871,2.5065,0;4.0962,2.5065,0;2.409,3.1646,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;3.7826,5.4901,0;3.9917,3.501,0;5.0739,1.4066,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;2.4781,-.6581,0;4.6961,5.0833,0;3.0781,3.9078,0;4.8007,4.0888,0;2.06,5.309,0;5.7142,3.6821,0;-.5,-2.5981,0;3.7787,-1.8291,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;3.0635,1.8231,0;2.4522,2.0952,0;4.3871,2.5065,0;3.9394,2.0092,0;4.5768,2.6443,0;4.3154,2.0571,0;2.0045,2.8707,0;2.0744,3.5362,0;2.8304,2.1221,0;4.9361,1.8872,0;5.2117,.9259,0;5.5545,1.5444,0;4.6082,-.4295,0;3.7094,-.8679,0;4.378,-1.0981,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;5.1007,5.3772,0;3.6747,-2.3182,0;
Duplicates	ChEBI182196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182196.sdf