CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01821_s0_p0_t1 (2052)

Formula C₁₀H₂₄N₈O₄

MW 320.35

InChIKey KUZKVXUOMSVPOA-FBCBWVNINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.1

logP -2.2192

PSA 221.2

MR 81.3224

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 279.96596

PM7_Total_Energy_ev -4204.76827

PM7_Electronic_Energy_ev -32710.96303

PM7_Dipole_Debye 23.04846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.512

PM7_LUMO_Energy_ev -6.122

PM7_COSMO_Area_square_ang 317.98

PM7_COSMO_Volue_cubic_ang 378.07

PM7_Electron_Affinity_ev 6.122

PM7_Ionization_Energy_ev 14.512

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -10.317

PM7_Electronigativity_ev 10.317

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 12.686589868891538

OPENEYE_Name [(3~{S})-4-amino-3-[[(2~{S})-2-azaniumyl-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoyl]amino]-4-oxo-butyl]ammonium

SMILES C(=O)(C(CC[NH3+])NC(=O)C(CCCNC(=N)NN(=O)=O)[NH3+])N

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)NN(=O)=O)[NH3+]

InChI 1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/p+2/fC10H24N8O4/h11-12,14-17H,13H2/q+2

InChI_3D 1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/p+2/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,8,7,10,9,1,2,3,17,18,12,11,14,13,15,16,19,20,21,22/E:(21,22)/F:m/E:m/CRV:18.5/rA:46cCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s1s6;s2s5;w3;s1;s2s9;s3s7;s3;s15;s8;s10;d1;d2;d16;d16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;-2.2321,-.866,0;-6.0981,-3.8301,0;-4.0981,-2.0981,0;-3.5981,-1.2321,0;.366,-1.366,0;-4.5981,-2.9641,0;1.2321,-1.866,0;-.5,-.866,0;-3.0981,-.366,0;-6.5981,-2.9641,0;-.5,.866,0;-1.366,-.366,0;-5.0981,-3.8301,0;-6.5981,-4.6962,0;-7.5981,-4.6962,0;2.0981,-2.366,0;-2.5981,.5,0;1,0,0;-2.2321,-1.866,0;-8.0981,-5.5622,0;-8.0981,-3.8301,0;-3.6651,-2.3481,0;-4.5311,-1.8481,0;-4.0311,-.9821,0;-3.1651,-1.4821,0;.116,-1.799,0;.616,-.933,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-3.5311,-.116,0;-7.0981,-2.9641,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-4.8481,-4.2631,0;-6.3481,-5.1292,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.0311,.75,0;-2.3481,.933,0;-2.1651,.25,0;

Duplicates DB01821_s0_p0_t1;DB01821_s0_p7_t0;DB01821_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.sdf

Formula	C₁₀H₂₄N₈O₄
MW	320.35
InChIKey	KUZKVXUOMSVPOA-FBCBWVNINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.1
logP	-2.2192
PSA	221.2
MR	81.3224
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	279.96596
PM7_Total_Energy_ev	-4204.76827
PM7_Electronic_Energy_ev	-32710.96303
PM7_Dipole_Debye	23.04846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.512
PM7_LUMO_Energy_ev	-6.122
PM7_COSMO_Area_square_ang	317.98
PM7_COSMO_Volue_cubic_ang	378.07
PM7_Electron_Affinity_ev	6.122
PM7_Ionization_Energy_ev	14.512
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-10.317
PM7_Electronigativity_ev	10.317
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	12.686589868891538
OPENEYE_Name	[(3~{S})-4-amino-3-[[(2~{S})-2-azaniumyl-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoyl]amino]-4-oxo-butyl]ammonium
SMILES	C(=O)(C(CC[NH3+])NC(=O)C(CCCNC(=N)NN(=O)=O)[NH3+])N
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)NN(=O)=O)[NH3+]
InChI	1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/p+2/fC10H24N8O4/h11-12,14-17H,13H2/q+2
InChI_3D	1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/p+2/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,8,7,10,9,1,2,3,17,18,12,11,14,13,15,16,19,20,21,22/E:(21,22)/F:m/E:m/CRV:18.5/rA:46cCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s1s6;s2s5;w3;s1;s2s9;s3s7;s3;s15;s8;s10;d1;d2;d16;d16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;-2.2321,-.866,0;-6.0981,-3.8301,0;-4.0981,-2.0981,0;-3.5981,-1.2321,0;.366,-1.366,0;-4.5981,-2.9641,0;1.2321,-1.866,0;-.5,-.866,0;-3.0981,-.366,0;-6.5981,-2.9641,0;-.5,.866,0;-1.366,-.366,0;-5.0981,-3.8301,0;-6.5981,-4.6962,0;-7.5981,-4.6962,0;2.0981,-2.366,0;-2.5981,.5,0;1,0,0;-2.2321,-1.866,0;-8.0981,-5.5622,0;-8.0981,-3.8301,0;-3.6651,-2.3481,0;-4.5311,-1.8481,0;-4.0311,-.9821,0;-3.1651,-1.4821,0;.116,-1.799,0;.616,-.933,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-3.5311,-.116,0;-7.0981,-2.9641,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-4.8481,-4.2631,0;-6.3481,-5.1292,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.0311,.75,0;-2.3481,.933,0;-2.1651,.25,0;
Duplicates	DB01821_s0_p0_t1;DB01821_s0_p7_t0;DB01821_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t1.sdf