CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02077_p0_t0 (2335)

Formula C₁₁H₂₂N₈O₄

MW 330.35

InChIKey IUFRDGFKAVLPFZ-SEKFXOSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.67

logP 0.148

PSA 210.31

MR 83.9288

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.3058

PM7_Total_Energy_ev -4316.05727

PM7_Electronic_Energy_ev -33913.67579

PM7_Dipole_Debye 8.92831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 312.8

PM7_COSMO_Volue_cubic_ang 382.24

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.799014116366968

OPENEYE_Name (2~{S},4~{R})-4-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]pyrrolidine-2-carboxamide

SMILES C(=O)(C1CC(CN1)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N

Canonical_SMILES O[N](=O)N/C(=NCCC[C@@H](C(=O)N[C@H]1CN[C@@H](C1)C(=O)N)N)/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)/f/h17-18H,13-14H2

InChI_3D 1S/C11H23N8O4/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)(H,22,23)(H3,14,15,18)/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,1,2,3,16,14,15,12,13,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:45cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;w3s10;s5s6;s1;s3;s11;s2s7;s3;s18;s19;d1;d2;d19;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.9056,.241,0;3.383,.3755,0;8.9424,.0701,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;6.3164,-.253,0;5.3386,-.0435,0;7.2942,-.4625,0;4.3608,.166,0;8.2721,-.672,0;.5008,1.5426,0;-2.7143,.8292,0;8.6349,1.0217,0;4.5703,1.1438,0;2.7127,-.3666,0;9.9202,-.1394,0;10.2277,-1.0909,0;11.2055,-1.3004,0;-2.0108,-.7535,0;3.0755,1.327,0;9.5574,-1.833,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;6.2117,-.7419,0;6.4212,.2359,0;5.2339,-.5324,0;5.4434,.4454,0;7.1895,-.9514,0;7.399,.0264,0;4.2561,-.3229,0;.5,2.0426,0;-2.6617,1.3265,0;-3.1712,.6261,0;8.146,1.1264,0;8.9701,1.3927,0;4.1993,1.479,0;5.0461,1.2975,0;2.8664,-.8424,0;10.2554,.2317,0;

Duplicates DB02077_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.sdf

Formula	C₁₁H₂₂N₈O₄
MW	330.35
InChIKey	IUFRDGFKAVLPFZ-SEKFXOSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.67
logP	0.148
PSA	210.31
MR	83.9288
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.3058
PM7_Total_Energy_ev	-4316.05727
PM7_Electronic_Energy_ev	-33913.67579
PM7_Dipole_Debye	8.92831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	312.8
PM7_COSMO_Volue_cubic_ang	382.24
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.799014116366968
OPENEYE_Name	(2~{S},4~{R})-4-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CC(CN1)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N
Canonical_SMILES	O[N](=O)N/C(=NCCC[C@@H](C(=O)N[C@H]1CN[C@@H](C1)C(=O)N)N)/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)/f/h17-18H,13-14H2
InChI_3D	1S/C11H23N8O4/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)(H,22,23)(H3,14,15,18)/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,1,2,3,16,14,15,12,13,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:45cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;w3s10;s5s6;s1;s3;s11;s2s7;s3;s18;s19;d1;d2;d19;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.9056,.241,0;3.383,.3755,0;8.9424,.0701,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;6.3164,-.253,0;5.3386,-.0435,0;7.2942,-.4625,0;4.3608,.166,0;8.2721,-.672,0;.5008,1.5426,0;-2.7143,.8292,0;8.6349,1.0217,0;4.5703,1.1438,0;2.7127,-.3666,0;9.9202,-.1394,0;10.2277,-1.0909,0;11.2055,-1.3004,0;-2.0108,-.7535,0;3.0755,1.327,0;9.5574,-1.833,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;6.2117,-.7419,0;6.4212,.2359,0;5.2339,-.5324,0;5.4434,.4454,0;7.1895,-.9514,0;7.399,.0264,0;4.2561,-.3229,0;.5,2.0426,0;-2.6617,1.3265,0;-3.1712,.6261,0;8.146,1.1264,0;8.9701,1.3927,0;4.1993,1.479,0;5.0461,1.2975,0;2.8664,-.8424,0;10.2554,.2317,0;
Duplicates	DB02077_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02077_p0_t0.sdf