CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06335_p7 (5796)

Formula C₁₈H₂₆N₃O₂

MW 316.42

InChIKey QGJUIPDUBHWZPV-RJXHTAQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.37908

PSA 91.97

MR 89.7349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.68249

PM7_Total_Energy_ev -3704.23913

PM7_Electronic_Energy_ev -32542.10305

PM7_Dipole_Debye 12.59935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.945

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 304.71

PM7_COSMO_Volue_cubic_ang 393.38

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 12.945

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -8.356

PM7_Electronigativity_ev 8.356

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 7.607619960775768

OPENEYE_Name [(1~{S})-2-[(1~{S},3~{S},5~{S})-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5~{S},7~{R})-3-hydroxy-1-adamantyl]-2-oxo-ethyl]ammonium

SMILES C(#N)C1CC2CC2N1C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)[NH3+]

Canonical_SMILES N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@@H]4C[C@H](C1)C[C@](C3)(C4)O)[NH3+])C2

InChI 1/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/p+1/fC18H26N3O2/h20H/q+1

InChI_3D 1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/p+1/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1

AuxInfo 1/1/N:4,3,5,6,7,8,9,1,10,13,14,12,11,15,18,2,16,17,19,21,20,22,23/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s3s5;s4s6s8;s4s7s9;s5s12;s6s7s10;s8s9s10;s2s16;t1;s2s11s15;s18;d2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s21;s21;s23;s21;/rC:-.7431,-.6692,0;.2789,-1.7601,0;.5879,.809,0;2.4393,-6.6757,0;2.405,-.0001,0;1.56,-4.8134,0;2.2721,-4.81,0;3.3473,-5.1512,0;3.9259,-5.1467,0;3.1152,-3.3812,0;;1.5389,.5,0;2.3059,-5.5802,0;2.9482,-5.5468,0;1.5389,-.5,0;2.1191,-3.8036,0;3.8677,-4.1386,0;.9481,-2.5032,0;-1.4862,-1.3383,0;.5879,-.809,0;.205,-3.1724,0;-.6992,-1.968,0;4.7808,-3.7309,0;.1549,1.059,0;.7913,1.2658,0;1.992,-6.8991,0;2.7998,-7.0222,0;2.7264,.3829,0;2.7264,-.3832,0;1.1483,-4.5296,0;1.2373,-5.1953,0;1.7798,-4.7227,0;2.0315,-5.2483,0;3.3984,-5.6485,0;3.8387,-5.2437,0;4.0632,-5.6275,0;4.4189,-5.0632,0;3.5117,-3.0765,0;2.8632,-2.9493,0;-.3716,.3346,0;1.7423,.9568,0;1.8549,-5.7961,0;3.2955,-5.9065,0;1.1344,-.2061,0;1.3197,-2.1686,0;-.1296,-2.8008,0;.5396,-3.5439,0;5.1857,-4.0243,0;-.1666,-3.5069,0;

Duplicates DB06335_p7;DB07465_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.sdf

Formula	C₁₈H₂₆N₃O₂
MW	316.42
InChIKey	QGJUIPDUBHWZPV-RJXHTAQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.37908
PSA	91.97
MR	89.7349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.68249
PM7_Total_Energy_ev	-3704.23913
PM7_Electronic_Energy_ev	-32542.10305
PM7_Dipole_Debye	12.59935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.945
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	304.71
PM7_COSMO_Volue_cubic_ang	393.38
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	12.945
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-8.356
PM7_Electronigativity_ev	8.356
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	7.607619960775768
OPENEYE_Name	[(1~{S})-2-[(1~{S},3~{S},5~{S})-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5~{S},7~{R})-3-hydroxy-1-adamantyl]-2-oxo-ethyl]ammonium
SMILES	C(#N)C1CC2CC2N1C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)[NH3+]
Canonical_SMILES	N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@@H]4C[C@H](C1)C[C@](C3)(C4)O)[NH3+])C2
InChI	1/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/p+1/fC18H26N3O2/h20H/q+1
InChI_3D	1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/p+1/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1
AuxInfo	1/1/N:4,3,5,6,7,8,9,1,10,13,14,12,11,15,18,2,16,17,19,21,20,22,23/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s3s5;s4s6s8;s4s7s9;s5s12;s6s7s10;s8s9s10;s2s16;t1;s2s11s15;s18;d2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s21;s21;s23;s21;/rC:-.7431,-.6692,0;.2789,-1.7601,0;.5879,.809,0;2.4393,-6.6757,0;2.405,-.0001,0;1.56,-4.8134,0;2.2721,-4.81,0;3.3473,-5.1512,0;3.9259,-5.1467,0;3.1152,-3.3812,0;;1.5389,.5,0;2.3059,-5.5802,0;2.9482,-5.5468,0;1.5389,-.5,0;2.1191,-3.8036,0;3.8677,-4.1386,0;.9481,-2.5032,0;-1.4862,-1.3383,0;.5879,-.809,0;.205,-3.1724,0;-.6992,-1.968,0;4.7808,-3.7309,0;.1549,1.059,0;.7913,1.2658,0;1.992,-6.8991,0;2.7998,-7.0222,0;2.7264,.3829,0;2.7264,-.3832,0;1.1483,-4.5296,0;1.2373,-5.1953,0;1.7798,-4.7227,0;2.0315,-5.2483,0;3.3984,-5.6485,0;3.8387,-5.2437,0;4.0632,-5.6275,0;4.4189,-5.0632,0;3.5117,-3.0765,0;2.8632,-2.9493,0;-.3716,.3346,0;1.7423,.9568,0;1.8549,-5.7961,0;3.2955,-5.9065,0;1.1344,-.2061,0;1.3197,-2.1686,0;-.1296,-2.8008,0;.5396,-3.5439,0;5.1857,-4.0243,0;-.1666,-3.5069,0;
Duplicates	DB06335_p7;DB07465_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06335_p7.sdf