CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44491_s0_p0_t1 (13382)

Formula C₁₇H₂₈N₆O₅

MW 396.45

InChIKey FOFORQYTEPGQOY-VQNRZTSJNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.96

logP 3.1098

PSA 166.81

MR 115.428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.37151

PM7_Total_Energy_ev -5050.16601

PM7_Electronic_Energy_ev -45469.48231

PM7_Dipole_Debye 5.78568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.09

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 362.45

PM7_COSMO_Volue_cubic_ang 469.69

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 6.09

PM7_Energy_Gap_ev 4.545

PM7_Global_Hardness_ev 2.2725

PM7_Global_Softness_ev 0.44004400440044006

PM7_Chemical_Potential_ev -3.8175

PM7_Electronigativity_ev 3.8175

PM7_Back_Donation_Energy_ev -0.568125

PM7_Electrophilicity_ev 3.20644801980198

OPENEYE_Name 2-[2,4-dinitro-5-[(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)amino]anilino]ethylammonium

SMILES c1c(c(cc(c1NCC[NH3+])N(=O)=O)N(=O)=O)NC2CC(N(C(C2)(C)C)[O-])(C)C

Canonical_SMILES [NH3+]CCNc1cc(NC2CC(C)(C)N(C(C2)(C)C)O)c(cc1N(=O)=O)N(=O)=O

InChI 1/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1/p+1/fC17H28N6O5/h18H/q

InChI_3D 1S/C17H28N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20,28H,5-6,9-10,18H2,1-4H3/p+1

AuxInfo 1/1/N:12,13,14,15,17,16,1,2,7,8,9,4,3,6,5,10,11,23,20,19,22,21,18,27,28,25,26,24/E:(1,2,3,4)(9,10)(16,17)(24,25)(26,27)/F:m/E:m/CRV:21.5,22.5,28-1/rA:56nCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;s7;s8;s10;s10;s11;s11;;s16;s10s11;s3s9;s4s16;s5;s6;s17;s18;d21;d21;d22;d22;s1;s2;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s23;s23;s23;/rC:-.6864,-1.8759,0;.5987,-3.4151,0;.2991,-1.706,0;-1.0311,-2.8201,0;.9434,-2.4709,0;-.3903,-3.5945,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.6564,-2.2213,0;-3.2961,-1.4528,0;0,2.0104,0;.642,-.7667,0;-2.0166,-2.9899,0;1.9281,-2.2967,0;-.7332,-4.5339,0;-3.9359,-.6842,0;0,3.0104,0;2.5713,-3.0625,0;2.2697,-1.3569,0;-1.7182,-4.7066,0;-.0912,-5.3005,0;-1.0069,-1.4921,0;.9208,-3.7975,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.2721,-1.9015,0;-3.0406,-2.5412,0;-3.6804,-1.7727,0;-2.9119,-1.1329,0;1.1345,-.6803,0;-2.1894,-3.4591,0;-4.3202,-1.0041,0;-3.5516,-.3643,0;-4.2558,-.3,0;

Duplicates ChEBI44491_s0_p0_t1;ChEBI44491_s0_p7_t0;ChEBI44491_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.sdf

Formula	C₁₇H₂₈N₆O₅
MW	396.45
InChIKey	FOFORQYTEPGQOY-VQNRZTSJNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.96
logP	3.1098
PSA	166.81
MR	115.428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.37151
PM7_Total_Energy_ev	-5050.16601
PM7_Electronic_Energy_ev	-45469.48231
PM7_Dipole_Debye	5.78568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.09
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	362.45
PM7_COSMO_Volue_cubic_ang	469.69
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	6.09
PM7_Energy_Gap_ev	4.545
PM7_Global_Hardness_ev	2.2725
PM7_Global_Softness_ev	0.44004400440044006
PM7_Chemical_Potential_ev	-3.8175
PM7_Electronigativity_ev	3.8175
PM7_Back_Donation_Energy_ev	-0.568125
PM7_Electrophilicity_ev	3.20644801980198
OPENEYE_Name	2-[2,4-dinitro-5-[(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)amino]anilino]ethylammonium
SMILES	c1c(c(cc(c1NCC[NH3+])N(=O)=O)N(=O)=O)NC2CC(N(C(C2)(C)C)[O-])(C)C
Canonical_SMILES	[NH3+]CCNc1cc(NC2CC(C)(C)N(C(C2)(C)C)O)c(cc1N(=O)=O)N(=O)=O
InChI	1/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1/p+1/fC17H28N6O5/h18H/q
InChI_3D	1S/C17H28N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20,28H,5-6,9-10,18H2,1-4H3/p+1
AuxInfo	1/1/N:12,13,14,15,17,16,1,2,7,8,9,4,3,6,5,10,11,23,20,19,22,21,18,27,28,25,26,24/E:(1,2,3,4)(9,10)(16,17)(24,25)(26,27)/F:m/E:m/CRV:21.5,22.5,28-1/rA:56nCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;s7;s8;s10;s10;s11;s11;;s16;s10s11;s3s9;s4s16;s5;s6;s17;s18;d21;d21;d22;d22;s1;s2;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s23;s23;s23;/rC:-.6864,-1.8759,0;.5987,-3.4151,0;.2991,-1.706,0;-1.0311,-2.8201,0;.9434,-2.4709,0;-.3903,-3.5945,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.6564,-2.2213,0;-3.2961,-1.4528,0;0,2.0104,0;.642,-.7667,0;-2.0166,-2.9899,0;1.9281,-2.2967,0;-.7332,-4.5339,0;-3.9359,-.6842,0;0,3.0104,0;2.5713,-3.0625,0;2.2697,-1.3569,0;-1.7182,-4.7066,0;-.0912,-5.3005,0;-1.0069,-1.4921,0;.9208,-3.7975,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.2721,-1.9015,0;-3.0406,-2.5412,0;-3.6804,-1.7727,0;-2.9119,-1.1329,0;1.1345,-.6803,0;-2.1894,-3.4591,0;-4.3202,-1.0041,0;-3.5516,-.3643,0;-4.2558,-.3,0;
Duplicates	ChEBI44491_s0_p0_t1;ChEBI44491_s0_p7_t0;ChEBI44491_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t1.sdf