CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08738 (8361)

Formula C₂₆H₂₈N₄O₃

MW 444.53

InChIKey KWCKZIJGKMCYCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.9428

PSA 75.51

MR 135.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.53229

PM7_Total_Energy_ev -5202.18581

PM7_Electronic_Energy_ev -46862.56833

PM7_Dipole_Debye 7.02227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 461.51

PM7_COSMO_Volue_cubic_ang 536.72

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.1718821510297484

OPENEYE_Name 1-[3-oxo-3-[(2~{S})-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-3-phenyl-quinoxalin-2-one

SMILES c1ccc(cc1)c2c(=O)n(c3ccccc3n2)CCC(=O)N4CCCC4C(=O)N5CCCC5

Canonical_SMILES O=C(N1CCC[C@H]1C(=O)N1CCCC1)CCn1c2ccccc2nc(c1=O)c1ccccc1

InChI 1/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2

InChI_3D 1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,17,18,19,6,7,8,9,20,25,21,22,23,26,10,11,12,24,16,13,15,14,27,29,30,28,33,32,31/E:(2,3)(6,7)(9,10)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s13;;;;s17;;s19;s17;s18;s19;s15s20;s16;s25;s11d13;s12s14s26;s15s21s22;s16s23s24;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;;0,1.0057,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,-.4978,0;.8679,1.5135,0;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;3.2106,6.3905,0;2.5932,4.5124,0;1.5038,8.3401,0;2.3703,8.8422,0;5.6923,5.7308,0;5.1906,6.5976,0;1.7159,7.3629,0;3.1173,8.1751,0;5.0221,4.9887,0;4.2106,6.3906,0;2.5959,3.5124,0;2.5985,2.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.7106,7.2565,0;4.1064,5.3914,0;4.3394,1.5081,0;2.7107,5.5245,0;1.7258,5.0101,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9143,-1.7543,0;5.2158,.4994,0;.8677,-.9978,0;.8679,2.0135,0;1.2993,8.7964,0;1.0288,8.184,0;2.7408,9.178,0;2.0755,9.246,0;6.0968,6.0248,0;6.0267,5.3591,0;5.0363,7.0732,0;5.6473,6.8011,0;1.2187,7.3095,0;1.7159,6.8629,0;3.551,7.9262,0;3.4099,8.5806,0;5.4268,4.6951,0;4.7733,4.5551,0;4.1587,6.8879,0;3.0959,3.5137,0;2.0959,3.5111,0;3.0985,2.5137,0;2.0985,2.5111,0;

Duplicates DB08738

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.sdf

Formula	C₂₆H₂₈N₄O₃
MW	444.53
InChIKey	KWCKZIJGKMCYCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.9428
PSA	75.51
MR	135.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.53229
PM7_Total_Energy_ev	-5202.18581
PM7_Electronic_Energy_ev	-46862.56833
PM7_Dipole_Debye	7.02227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	461.51
PM7_COSMO_Volue_cubic_ang	536.72
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.1718821510297484
OPENEYE_Name	1-[3-oxo-3-[(2~{S})-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-3-phenyl-quinoxalin-2-one
SMILES	c1ccc(cc1)c2c(=O)n(c3ccccc3n2)CCC(=O)N4CCCC4C(=O)N5CCCC5
Canonical_SMILES	O=C(N1CCC[C@H]1C(=O)N1CCCC1)CCn1c2ccccc2nc(c1=O)c1ccccc1
InChI	1/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2
InChI_3D	1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,17,18,19,6,7,8,9,20,25,21,22,23,26,10,11,12,24,16,13,15,14,27,29,30,28,33,32,31/E:(2,3)(6,7)(9,10)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s13;;;;s17;;s19;s17;s18;s19;s15s20;s16;s25;s11d13;s12s14s26;s15s21s22;s16s23s24;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;;0,1.0057,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,-.4978,0;.8679,1.5135,0;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;3.2106,6.3905,0;2.5932,4.5124,0;1.5038,8.3401,0;2.3703,8.8422,0;5.6923,5.7308,0;5.1906,6.5976,0;1.7159,7.3629,0;3.1173,8.1751,0;5.0221,4.9887,0;4.2106,6.3906,0;2.5959,3.5124,0;2.5985,2.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.7106,7.2565,0;4.1064,5.3914,0;4.3394,1.5081,0;2.7107,5.5245,0;1.7258,5.0101,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9143,-1.7543,0;5.2158,.4994,0;.8677,-.9978,0;.8679,2.0135,0;1.2993,8.7964,0;1.0288,8.184,0;2.7408,9.178,0;2.0755,9.246,0;6.0968,6.0248,0;6.0267,5.3591,0;5.0363,7.0732,0;5.6473,6.8011,0;1.2187,7.3095,0;1.7159,6.8629,0;3.551,7.9262,0;3.4099,8.5806,0;5.4268,4.6951,0;4.7733,4.5551,0;4.1587,6.8879,0;3.0959,3.5137,0;2.0959,3.5111,0;3.0985,2.5137,0;2.0985,2.5111,0;
Duplicates	DB08738
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08738.sdf