CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02077_p0_t1 (2336)

Formula C₁₁H₂₄N₈O₄

MW 332.36

InChIKey IUFRDGFKAVLPFZ-LTQJJSEUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.05

logP -0.9463

PSA 212.67

MR 87.7297

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.74482

PM7_Total_Energy_ev -4328.27287

PM7_Electronic_Energy_ev -34807.86221

PM7_Dipole_Debye 9.11585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.172

PM7_LUMO_Energy_ev -6.557

PM7_COSMO_Area_square_ang 317.52

PM7_COSMO_Volue_cubic_ang 386.84

PM7_Electron_Affinity_ev 6.557

PM7_Ionization_Energy_ev 15.172

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -10.8645

PM7_Electronigativity_ev 10.8645

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 13.701376697620429

OPENEYE_Name [(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-[[(3~{R},5~{S})-5-carbamoylpyrrolidin-1-ium-3-yl]carbamoyl]butyl]ammonium

SMILES C(=O)(C1CC(C[NH2+]1)NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N

Canonical_SMILES O=N(=O)N/C(=N/CCC[C@@H](C(=O)N[C@H]1C[NH2+][C@@H](C1)C(=O)N)[NH3+])/N

InChI 1/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/p+2/fC11H24N8O4/h12,16-18H,13-14H2/q+2

InChI_3D 1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/p+2/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,1,2,3,19,13,14,12,18,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;w3s10;s1;s3;s2s7;s3;s16;s5s6;s11;d1;d2;d17;d17;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:-1.9056,.241,0;3.0202,-1.3182,0;4.0938,3.0539,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;4.4169,.428,0;4.2075,-.5498,0;4.6264,1.4058,0;3.998,-1.5276,0;4.8359,2.3836,0;-2.7143,.8292,0;3.1423,2.7464,0;2.7127,-.3666,0;4.3033,4.0317,0;5.2549,4.3392,0;.5008,1.5426,0;3.7885,-2.5054,0;-2.0108,-.7535,0;2.3498,-2.0602,0;5.4644,5.317,0;5.9969,3.6689,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;4.9058,.3232,0;3.928,.5327,0;4.6964,-.6546,0;3.7185,-.4451,0;5.1153,1.3011,0;4.1375,1.5105,0;4.4869,-1.6324,0;-2.6617,1.3265,0;-3.1712,.6261,0;3.0375,2.2575,0;2.7713,3.0816,0;3.0478,.0044,0;3.9323,4.3669,0;.1654,1.9134,0;.835,1.9145,0;4.2774,-2.6102,0;3.2996,-2.4007,0;3.6837,-2.9944,0;

Duplicates DB02077_p0_t1;DB02077_p7_t0;DB02077_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.sdf

Formula	C₁₁H₂₄N₈O₄
MW	332.36
InChIKey	IUFRDGFKAVLPFZ-LTQJJSEUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.05
logP	-0.9463
PSA	212.67
MR	87.7297
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.74482
PM7_Total_Energy_ev	-4328.27287
PM7_Electronic_Energy_ev	-34807.86221
PM7_Dipole_Debye	9.11585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.172
PM7_LUMO_Energy_ev	-6.557
PM7_COSMO_Area_square_ang	317.52
PM7_COSMO_Volue_cubic_ang	386.84
PM7_Electron_Affinity_ev	6.557
PM7_Ionization_Energy_ev	15.172
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-10.8645
PM7_Electronigativity_ev	10.8645
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	13.701376697620429
OPENEYE_Name	[(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-[[(3~{R},5~{S})-5-carbamoylpyrrolidin-1-ium-3-yl]carbamoyl]butyl]ammonium
SMILES	C(=O)(C1CC(C[NH2+]1)NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N
Canonical_SMILES	O=N(=O)N/C(=N/CCC[C@@H](C(=O)N[C@H]1C[NH2+][C@@H](C1)C(=O)N)[NH3+])/N
InChI	1/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/p+2/fC11H24N8O4/h12,16-18H,13-14H2/q+2
InChI_3D	1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/p+2/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,1,2,3,19,13,14,12,18,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;w3s10;s1;s3;s2s7;s3;s16;s5s6;s11;d1;d2;d17;d17;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:-1.9056,.241,0;3.0202,-1.3182,0;4.0938,3.0539,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;4.4169,.428,0;4.2075,-.5498,0;4.6264,1.4058,0;3.998,-1.5276,0;4.8359,2.3836,0;-2.7143,.8292,0;3.1423,2.7464,0;2.7127,-.3666,0;4.3033,4.0317,0;5.2549,4.3392,0;.5008,1.5426,0;3.7885,-2.5054,0;-2.0108,-.7535,0;2.3498,-2.0602,0;5.4644,5.317,0;5.9969,3.6689,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;4.9058,.3232,0;3.928,.5327,0;4.6964,-.6546,0;3.7185,-.4451,0;5.1153,1.3011,0;4.1375,1.5105,0;4.4869,-1.6324,0;-2.6617,1.3265,0;-3.1712,.6261,0;3.0375,2.2575,0;2.7713,3.0816,0;3.0478,.0044,0;3.9323,4.3669,0;.1654,1.9134,0;.835,1.9145,0;4.2774,-2.6102,0;3.2996,-2.4007,0;3.6837,-2.9944,0;
Duplicates	DB02077_p0_t1;DB02077_p7_t0;DB02077_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t1.sdf