CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06947_s0_p7 (6279)

Formula C₁₇H₂₇N₅O₂

MW 333.43

InChIKey YHAMQFKGUUSJMU-MYEFOGODNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.9414

PSA 129.09

MR 98.7616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.52127

PM7_Total_Energy_ev -3960.73233

PM7_Electronic_Energy_ev -31438.933

PM7_Dipole_Debye 8.84911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.378

PM7_LUMO_Energy_ev -6.423

PM7_COSMO_Area_square_ang 369.98

PM7_COSMO_Volue_cubic_ang 421.45

PM7_Electron_Affinity_ev 6.423

PM7_Ionization_Energy_ev 14.378

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -10.4005

PM7_Electronigativity_ev 10.4005

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 13.597787586423633

OPENEYE_Name [amino-[4-[[[(2~{R})-1-[(2~{R})-2-azaniumylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C(CC)[NH3+]

Canonical_SMILES CC[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)[NH3+]

InChI 1/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/p+2/fC17H27N5O2/h18,21H,19-20H2/q+2

InChI_3D 1S/C17H26N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18-20H2,1H3,(H,21,23)/p+1/t13-,14-/m1/s1

AuxInfo 1/1/N:14,16,10,11,3,4,1,2,12,15,6,5,17,13,7,8,9,21,18,20,22,19,23,24/E:(5,6)(7,8)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s14;s9s16;d7;s9s12s13;s7;s17;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;s18;s21;/rC:5.866,-2.9838,0;6.5745,-1.4,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;4.8392,-1.5741,0;7.5872,-2.8033,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;3.9264,-1.1658,0;.1312,3.9081,0;-.3675,3.0413,0;7.69,-3.798,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;5.9182,-3.481,0;6.9799,-1.1074,0;4.5443,-2.8677,0;5.607,-.492,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.0632,4.5255,0;.1964,5.0242,0;.8792,5.2082,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;8.1465,-4.0022,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.285,-4.0912,0;-1.6677,3.7893,0;

Duplicates DB06947_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.sdf

Formula	C₁₇H₂₇N₅O₂
MW	333.43
InChIKey	YHAMQFKGUUSJMU-MYEFOGODNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.9414
PSA	129.09
MR	98.7616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.52127
PM7_Total_Energy_ev	-3960.73233
PM7_Electronic_Energy_ev	-31438.933
PM7_Dipole_Debye	8.84911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.378
PM7_LUMO_Energy_ev	-6.423
PM7_COSMO_Area_square_ang	369.98
PM7_COSMO_Volue_cubic_ang	421.45
PM7_Electron_Affinity_ev	6.423
PM7_Ionization_Energy_ev	14.378
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-10.4005
PM7_Electronigativity_ev	10.4005
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	13.597787586423633
OPENEYE_Name	[amino-[4-[[[(2~{R})-1-[(2~{R})-2-azaniumylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C(CC)[NH3+]
Canonical_SMILES	CC[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)[NH3+]
InChI	1/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/p+2/fC17H27N5O2/h18,21H,19-20H2/q+2
InChI_3D	1S/C17H26N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18-20H2,1H3,(H,21,23)/p+1/t13-,14-/m1/s1
AuxInfo	1/1/N:14,16,10,11,3,4,1,2,12,15,6,5,17,13,7,8,9,21,18,20,22,19,23,24/E:(5,6)(7,8)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s14;s9s16;d7;s9s12s13;s7;s17;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;s18;s21;/rC:5.866,-2.9838,0;6.5745,-1.4,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;4.8392,-1.5741,0;7.5872,-2.8033,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;3.9264,-1.1658,0;.1312,3.9081,0;-.3675,3.0413,0;7.69,-3.798,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;5.9182,-3.481,0;6.9799,-1.1074,0;4.5443,-2.8677,0;5.607,-.492,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.0632,4.5255,0;.1964,5.0242,0;.8792,5.2082,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;8.1465,-4.0022,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.285,-4.0912,0;-1.6677,3.7893,0;
Duplicates	DB06947_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p7.sdf