CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07356_p7 (6790)

Formula C₁₄H₂₅N₃O

MW 251.37

InChIKey XYVMJMYCUZCIPB-RYVASXORNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP -1.0403

PSA 75.59

MR 78.2872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 355.34556

PM7_Total_Energy_ev -2894.62276

PM7_Electronic_Energy_ev -22496.75528

PM7_Dipole_Debye 11.65174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.34

PM7_LUMO_Energy_ev -6.514

PM7_COSMO_Area_square_ang 287.34

PM7_COSMO_Volue_cubic_ang 342.34

PM7_Electron_Affinity_ev 6.514

PM7_Ionization_Energy_ev 16.34

PM7_Energy_Gap_ev 9.826

PM7_Global_Hardness_ev 4.913

PM7_Global_Softness_ev 0.2035416242621616

PM7_Chemical_Potential_ev -11.427

PM7_Electronigativity_ev 11.427

PM7_Back_Donation_Energy_ev -1.22825

PM7_Electrophilicity_ev 13.288859047425198

OPENEYE_Name [(2~{S},5~{R})-1-[(2~{S})-2-azaniumyl-2-cyclopentyl-acetyl]-5-ethynyl-pyrrolidin-2-yl]methylammonium

SMILES C#CC1CCC(N1C(=O)C(C2CCCC2)[NH3+])C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)[NH3+])C#C

InChI 1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/p+2/fC14H25N3O/h15-16H/q+2

InChI_3D 1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/p+2/t11-,12-,13-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,9,13,11,10,12,14,3,16,17,15,18/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s2s6;s7s8;s9;s12;s3s11;s3s10s12;s13;s14;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s16;s16;s17;s17;s16;s17;/rC:-2.8194,-.1652,0;-1.9056,.241,0;.4981,3.2926,0;-.3072,6.7077,0;.6719,6.919,0;;-.411,5.7117,0;1.1752,6.0498,0;1.0015,0,0;-.3065,.9518,0;.504,5.3082,0;1.3133,.9518,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-.8673,2.9245,0;1.3634,3.7939,0;-3.2763,-.3683,0;-.3607,7.2048,0;-.8072,6.7068,0;1.1282,7.1233,0;.5161,7.3942,0;.0518,-.4973,0;-.4893,-.1031,0;-.9003,5.8147,0;-.5642,5.2357,0;1.5093,5.6778,0;1.5797,6.3437,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;.9084,5.0141,0;1.7697,.7476,0;1.3815,2.0678,0;2.247,1.5668,0;-.8021,4.0406,0;1.8824,2.9332,0;2.5656,3.1155,0;-1.3007,3.1738,0;-.4339,2.6751,0;2.7479,2.4323,0;-1.1167,2.4911,0;

Duplicates DB07356_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.sdf

Formula	C₁₄H₂₅N₃O
MW	251.37
InChIKey	XYVMJMYCUZCIPB-RYVASXORNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	-1.0403
PSA	75.59
MR	78.2872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	355.34556
PM7_Total_Energy_ev	-2894.62276
PM7_Electronic_Energy_ev	-22496.75528
PM7_Dipole_Debye	11.65174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.34
PM7_LUMO_Energy_ev	-6.514
PM7_COSMO_Area_square_ang	287.34
PM7_COSMO_Volue_cubic_ang	342.34
PM7_Electron_Affinity_ev	6.514
PM7_Ionization_Energy_ev	16.34
PM7_Energy_Gap_ev	9.826
PM7_Global_Hardness_ev	4.913
PM7_Global_Softness_ev	0.2035416242621616
PM7_Chemical_Potential_ev	-11.427
PM7_Electronigativity_ev	11.427
PM7_Back_Donation_Energy_ev	-1.22825
PM7_Electrophilicity_ev	13.288859047425198
OPENEYE_Name	[(2~{S},5~{R})-1-[(2~{S})-2-azaniumyl-2-cyclopentyl-acetyl]-5-ethynyl-pyrrolidin-2-yl]methylammonium
SMILES	C#CC1CCC(N1C(=O)C(C2CCCC2)[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)[NH3+])C#C
InChI	1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/p+2/fC14H25N3O/h15-16H/q+2
InChI_3D	1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/p+2/t11-,12-,13-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,9,13,11,10,12,14,3,16,17,15,18/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s2s6;s7s8;s9;s12;s3s11;s3s10s12;s13;s14;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s16;s16;s17;s17;s16;s17;/rC:-2.8194,-.1652,0;-1.9056,.241,0;.4981,3.2926,0;-.3072,6.7077,0;.6719,6.919,0;;-.411,5.7117,0;1.1752,6.0498,0;1.0015,0,0;-.3065,.9518,0;.504,5.3082,0;1.3133,.9518,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-.8673,2.9245,0;1.3634,3.7939,0;-3.2763,-.3683,0;-.3607,7.2048,0;-.8072,6.7068,0;1.1282,7.1233,0;.5161,7.3942,0;.0518,-.4973,0;-.4893,-.1031,0;-.9003,5.8147,0;-.5642,5.2357,0;1.5093,5.6778,0;1.5797,6.3437,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;.9084,5.0141,0;1.7697,.7476,0;1.3815,2.0678,0;2.247,1.5668,0;-.8021,4.0406,0;1.8824,2.9332,0;2.5656,3.1155,0;-1.3007,3.1738,0;-.4339,2.6751,0;2.7479,2.4323,0;-1.1167,2.4911,0;
Duplicates	DB07356_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p7.sdf