CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11296_p0_t1 (9105)

Formula C₁₄H₂₅N₆O₄

MW 341.39

InChIKey MVORZMQFXBLMHM-UWHXQKHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.65

logP -2.5577

PSA 179.46

MR 87.3291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.3458

PM7_Total_Energy_ev -4348.82493

PM7_Electronic_Energy_ev -36017.24044

PM7_Dipole_Debye 10.5386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.544

PM7_LUMO_Energy_ev -3.521

PM7_COSMO_Area_square_ang 329.04

PM7_COSMO_Volue_cubic_ang 403.39

PM7_Electron_Affinity_ev 3.521

PM7_Ionization_Energy_ev 10.544

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -7.0325

PM7_Electronigativity_ev 7.0325

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 7.042012850633633

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)C[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C[NH3+])Cc1[nH]cnc1

InChI 1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p+1/fC14H25N6O4/h15-16,18-20H/q+1

InChI_3D 1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p+2/t10-,11-/m0/s1

AuxInfo 1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,20,19,15,16,17,18,22,23,21,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNNNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;s1d2;s2s3;s4s13;s5s14;s8;s12;s6;d4;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4956,.4097,0;-1.9002,2.5204,0;-3.2121,4.5231,0;-1.2577,1.2606,0;-3.8042,-.5414,0;-1.6437,6.1168,0;-1.335,7.068,0;-1.9523,5.1656,0;-1.0264,8.0191,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-2.5696,3.2633,0;-4.1129,-1.4926,0;-.7177,8.9703,0;-3.955,3.8537,0;-4.165,1.1526,0;-.9221,2.7287,0;-3.4204,5.5012,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3286,-.6958,0;-4.2798,-.3871,0;-1.1681,5.9625,0;-2.1193,6.2711,0;-1.8106,7.2223,0;-.8594,6.9136,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.502,8.1735,0;-.5508,7.8648,0;-2.6844,1.7235,0;-1.7854,4.0601,0;.4999,2.0426,0;-2.1828,.2466,0;-3.0587,3.1591,0;-3.6373,-1.6469,0;-4.5885,-1.3383,0;-4.2672,-1.9682,0;-1.1933,9.1246,0;-.2421,8.816,0;-.5634,9.4459,0;

Duplicates DB11296_p0_t1;DB11296_p7_t1;DB14683_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.sdf

Formula	C₁₄H₂₅N₆O₄
MW	341.39
InChIKey	MVORZMQFXBLMHM-UWHXQKHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.65
logP	-2.5577
PSA	179.46
MR	87.3291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.3458
PM7_Total_Energy_ev	-4348.82493
PM7_Electronic_Energy_ev	-36017.24044
PM7_Dipole_Debye	10.5386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.544
PM7_LUMO_Energy_ev	-3.521
PM7_COSMO_Area_square_ang	329.04
PM7_COSMO_Volue_cubic_ang	403.39
PM7_Electron_Affinity_ev	3.521
PM7_Ionization_Energy_ev	10.544
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-7.0325
PM7_Electronigativity_ev	7.0325
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	7.042012850633633
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C[NH3+])Cc1[nH]cnc1
InChI	1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p+1/fC14H25N6O4/h15-16,18-20H/q+1
InChI_3D	1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p+2/t10-,11-/m0/s1
AuxInfo	1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,20,19,15,16,17,18,22,23,21,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNNNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;s1d2;s2s3;s4s13;s5s14;s8;s12;s6;d4;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4956,.4097,0;-1.9002,2.5204,0;-3.2121,4.5231,0;-1.2577,1.2606,0;-3.8042,-.5414,0;-1.6437,6.1168,0;-1.335,7.068,0;-1.9523,5.1656,0;-1.0264,8.0191,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-2.5696,3.2633,0;-4.1129,-1.4926,0;-.7177,8.9703,0;-3.955,3.8537,0;-4.165,1.1526,0;-.9221,2.7287,0;-3.4204,5.5012,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3286,-.6958,0;-4.2798,-.3871,0;-1.1681,5.9625,0;-2.1193,6.2711,0;-1.8106,7.2223,0;-.8594,6.9136,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.502,8.1735,0;-.5508,7.8648,0;-2.6844,1.7235,0;-1.7854,4.0601,0;.4999,2.0426,0;-2.1828,.2466,0;-3.0587,3.1591,0;-3.6373,-1.6469,0;-4.5885,-1.3383,0;-4.2672,-1.9682,0;-1.1933,9.1246,0;-.2421,8.816,0;-.5634,9.4459,0;
Duplicates	DB11296_p0_t1;DB11296_p7_t1;DB14683_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t1.sdf