CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06469 (5868)

Formula C₂₆H₂₁N₃O₄

MW 439.47

InChIKey UIARLYUEJFELEN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 8

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.8032

PSA 88.65

MR 128.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.5259

PM7_Total_Energy_ev -5214.84903

PM7_Electronic_Energy_ev -49434.06984

PM7_Dipole_Debye 6.47596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 386.04

PM7_COSMO_Volue_cubic_ang 481.33

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 2.6414002773925103

OPENEYE_Name (15~{S},16~{S},18~{R})-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C7(O8)C)(CO)O)CNC4=O

Canonical_SMILES OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O

InChI 1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,21,20,26,9,10,14,15,16,22,12,11,13,17,18,19,24,23,29,27,28,33,30,32,31/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s21;s23;s24;s23;s15s17s22;s16s18s24;s19s20;d19;s22s24;s23;s26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s29;s32;s33;/rC:.1116,1.001,0;7.539,.9829,0;;7.6436,-.0172,0;1.0347,1.4021,0;6.6195,1.395,0;.8115,-.6,0;6.8288,-.6052,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.642,2.8377,0;3.3052,-2.6041,0;2.9933,-1.6439,0;4.3147,-2.6041,0;4.6267,-1.6439,0;5.5751,-1.9609,0;6.0265,-2.968,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;3.8099,-1.0505,0;4.1318,-4.3445,0;7.0046,-3.1759,0;-.2907,1.298,0;7.9439,1.2762,0;-.4583,-.2,0;8.1,-.2214,0;1.0908,1.8989,0;6.5668,1.8922,0;.7568,-1.097,0;6.8801,-1.1026,0;4.892,3.2707,0;5.0988,2.6343,0;3.3575,-3.1014,0;2.8161,-2.708,0;2.5165,-1.7946,0;5.7336,-1.4867,0;5.4166,-2.4351,0;6.0493,-2.1195,0;5.9225,-3.457,0;6.1304,-2.4789,0;3.8252,3.9311,0;4.5363,-4.6384,0;7.1591,-3.6514,0;

Duplicates DB06469

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.sdf

Formula	C₂₆H₂₁N₃O₄
MW	439.47
InChIKey	UIARLYUEJFELEN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	8
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.8032
PSA	88.65
MR	128.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.5259
PM7_Total_Energy_ev	-5214.84903
PM7_Electronic_Energy_ev	-49434.06984
PM7_Dipole_Debye	6.47596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	386.04
PM7_COSMO_Volue_cubic_ang	481.33
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	2.6414002773925103
OPENEYE_Name	(15~{S},16~{S},18~{R})-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C7(O8)C)(CO)O)CNC4=O
Canonical_SMILES	OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O
InChI	1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,21,20,26,9,10,14,15,16,22,12,11,13,17,18,19,24,23,29,27,28,33,30,32,31/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s21;s23;s24;s23;s15s17s22;s16s18s24;s19s20;d19;s22s24;s23;s26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s29;s32;s33;/rC:.1116,1.001,0;7.539,.9829,0;;7.6436,-.0172,0;1.0347,1.4021,0;6.6195,1.395,0;.8115,-.6,0;6.8288,-.6052,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.642,2.8377,0;3.3052,-2.6041,0;2.9933,-1.6439,0;4.3147,-2.6041,0;4.6267,-1.6439,0;5.5751,-1.9609,0;6.0265,-2.968,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;3.8099,-1.0505,0;4.1318,-4.3445,0;7.0046,-3.1759,0;-.2907,1.298,0;7.9439,1.2762,0;-.4583,-.2,0;8.1,-.2214,0;1.0908,1.8989,0;6.5668,1.8922,0;.7568,-1.097,0;6.8801,-1.1026,0;4.892,3.2707,0;5.0988,2.6343,0;3.3575,-3.1014,0;2.8161,-2.708,0;2.5165,-1.7946,0;5.7336,-1.4867,0;5.4166,-2.4351,0;6.0493,-2.1195,0;5.9225,-3.457,0;6.1304,-2.4789,0;3.8252,3.9311,0;4.5363,-4.6384,0;7.1591,-3.6514,0;
Duplicates	DB06469
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06469.sdf