CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11296_p7_t0 (9106)

Formula C₁₄H₂₅N₆O₄

MW 341.39

InChIKey MVORZMQFXBLMHM-ULEHZUFRNA-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 -4.31

logP -2.5577

PSA 179.46

MR 87.3291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.3169

PM7_Total_Energy_ev -4349.51679

PM7_Electronic_Energy_ev -34500.47931

PM7_Dipole_Debye 16.96506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 349.55

PM7_COSMO_Volue_cubic_ang 402.55

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 7.600153478491769

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoate

SMILES c1c(nc[nH]1)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+])Cc1nc[nH]c1

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/h15-17,19-20H/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:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,23,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNN+N+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;d2s3;s1s2;s8;s12;s4s13;s5s14;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;s17;s18;/rC:;1.6196,0,0;.3065,-.9519,0;.4095,-3.3579,0;-1.9017,-3.9828,0;-4.2932,-4.0963,0;-.724,-2.3663,0;1.2177,-3.9467,0;-4.6627,-6.3016,0;-5.2515,-7.1099,0;-4.0738,-5.4934,0;-5.8404,-7.9181,0;-1.3129,-3.1745,0;-3.485,-4.6852,0;1.3079,-.9519,0;.8072,.5907,0;2.0259,-4.5356,0;-6.4293,-8.7264,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;.5153,-2.3635,0;-1.4962,-4.8969,0;-5.2073,-4.5018,0;-4.1873,-3.1019,0;-.4756,.1543,0;2.0953,.1539,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;1.5121,-3.5426,0;.9233,-4.3509,0;-4.2586,-6.5961,0;-5.0668,-6.0072,0;-5.6557,-6.8155,0;-4.8474,-7.4043,0;-3.6697,-5.7878,0;-4.4779,-5.199,0;-6.2445,-7.6237,0;-5.4363,-8.2126,0;-1.717,-2.8801,0;-3.0808,-4.9796,0;.8064,1.0907,0;1.7315,-4.9397,0;2.3204,-4.1315,0;-6.8334,-8.4319,0;-6.0251,-9.0208,0;-.5575,-4.2606,0;-3.0989,-3.4199,0;2.4301,-4.83,0;-6.7237,-9.1305,0;

Duplicates DB11296_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.sdf

Formula	C₁₄H₂₅N₆O₄
MW	341.39
InChIKey	MVORZMQFXBLMHM-ULEHZUFRNA-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	-4.31
logP	-2.5577
PSA	179.46
MR	87.3291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.3169
PM7_Total_Energy_ev	-4349.51679
PM7_Electronic_Energy_ev	-34500.47931
PM7_Dipole_Debye	16.96506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	349.55
PM7_COSMO_Volue_cubic_ang	402.55
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	7.600153478491769
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoate
SMILES	c1c(nc[nH]1)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+])Cc1nc[nH]c1
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/h15-17,19-20H/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:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,23,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNN+N+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;d2s3;s1s2;s8;s12;s4s13;s5s14;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;s17;s18;/rC:;1.6196,0,0;.3065,-.9519,0;.4095,-3.3579,0;-1.9017,-3.9828,0;-4.2932,-4.0963,0;-.724,-2.3663,0;1.2177,-3.9467,0;-4.6627,-6.3016,0;-5.2515,-7.1099,0;-4.0738,-5.4934,0;-5.8404,-7.9181,0;-1.3129,-3.1745,0;-3.485,-4.6852,0;1.3079,-.9519,0;.8072,.5907,0;2.0259,-4.5356,0;-6.4293,-8.7264,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;.5153,-2.3635,0;-1.4962,-4.8969,0;-5.2073,-4.5018,0;-4.1873,-3.1019,0;-.4756,.1543,0;2.0953,.1539,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;1.5121,-3.5426,0;.9233,-4.3509,0;-4.2586,-6.5961,0;-5.0668,-6.0072,0;-5.6557,-6.8155,0;-4.8474,-7.4043,0;-3.6697,-5.7878,0;-4.4779,-5.199,0;-6.2445,-7.6237,0;-5.4363,-8.2126,0;-1.717,-2.8801,0;-3.0808,-4.9796,0;.8064,1.0907,0;1.7315,-4.9397,0;2.3204,-4.1315,0;-6.8334,-8.4319,0;-6.0251,-9.0208,0;-.5575,-4.2606,0;-3.0989,-3.4199,0;2.4301,-4.83,0;-6.7237,-9.1305,0;
Duplicates	DB11296_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p7_t0.sdf