CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03223_p7 (3496)

Formula C₁₃H₂₅N₅O₃

MW 299.37

InChIKey FOOBQHKMWYGHCE-KHOARJIPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.42

logP -0.9455

PSA 139.61

MR 78.9571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.45199

PM7_Total_Energy_ev -3736.08626

PM7_Electronic_Energy_ev -29729.85181

PM7_Dipole_Debye 10.15998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.79

PM7_LUMO_Energy_ev -6.631

PM7_COSMO_Area_square_ang 305.18

PM7_COSMO_Volue_cubic_ang 361.97

PM7_Electron_Affinity_ev 6.631

PM7_Ionization_Energy_ev 15.79

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -11.2105

PM7_Electronigativity_ev 11.2105

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 13.721510017469155

OPENEYE_Name (2~{S})-3-[2-[(3~{S})-4-amino-4-oxo-3-(trimethylammonio)butyl]-1~{H}-imidazol-3-ium-4-yl]-2-azaniumyl-propanoate

SMILES c1c([nH+]c([nH]1)CCC(C(=O)N)[N+](C)(C)C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1c[nH]c([nH]1)CC[C@H]([N+](C)(C)C)C(=O)N

InChI 1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+2/fC13H25N5O3/h14,16-17H,15H2/q+2

InChI_3D 1S/C13H24N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10,16-17H,4-6,14H2,1-3H3,(H2-,15,19,20,21)/p+2/t9-,10-/m0/s1

AuxInfo 1/2/N:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,20,21/E:(1,2,3)(20,21)/F:m/E:m/CRV:18+1,21-1/rA:46cCCCCCCCCCCCCCN+NNN+N+OOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s11;s5s9;s2d3;s1s3;s4;s13;s6s7s8s12;d4;d5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s17;s17;s14;s17;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8597,2.8266,0;-1.9002,2.5204,0;4.783,-.0278,0;3.5238,.6159,0;5.4267,1.2315,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;4.5299,3.5689,0;-3.16,1.8779,0;4.4753,.9237,0;2.8819,3.0358,0;-.9221,2.7287,0;-2.5696,3.2633,0;-.2944,-.4041,0;5.2587,.1261,0;4.3073,-.1816,0;4.9369,-.5035,0;3.3699,1.0917,0;3.6777,.1402,0;3.0481,.4621,0;5.5806,.7557,0;5.2728,1.7072,0;5.9025,1.3853,0;-1.412,.785,0;-1.1034,1.7361,0;2.4184,.7839,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;4.6432,2.029,0;-2.3632,1.0936,0;1.2948,-.4048,0;4.376,4.0446,0;5.0188,3.4643,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6356,2.0322,0;

Duplicates DB03223_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.sdf

Formula	C₁₃H₂₅N₅O₃
MW	299.37
InChIKey	FOOBQHKMWYGHCE-KHOARJIPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.42
logP	-0.9455
PSA	139.61
MR	78.9571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.45199
PM7_Total_Energy_ev	-3736.08626
PM7_Electronic_Energy_ev	-29729.85181
PM7_Dipole_Debye	10.15998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.79
PM7_LUMO_Energy_ev	-6.631
PM7_COSMO_Area_square_ang	305.18
PM7_COSMO_Volue_cubic_ang	361.97
PM7_Electron_Affinity_ev	6.631
PM7_Ionization_Energy_ev	15.79
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-11.2105
PM7_Electronigativity_ev	11.2105
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	13.721510017469155
OPENEYE_Name	(2~{S})-3-[2-[(3~{S})-4-amino-4-oxo-3-(trimethylammonio)butyl]-1~{H}-imidazol-3-ium-4-yl]-2-azaniumyl-propanoate
SMILES	c1c([nH+]c([nH]1)CCC(C(=O)N)[N+](C)(C)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1c[nH]c([nH]1)CC[C@H]([N+](C)(C)C)C(=O)N
InChI	1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+2/fC13H25N5O3/h14,16-17H,15H2/q+2
InChI_3D	1S/C13H24N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10,16-17H,4-6,14H2,1-3H3,(H2-,15,19,20,21)/p+2/t9-,10-/m0/s1
AuxInfo	1/2/N:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,20,21/E:(1,2,3)(20,21)/F:m/E:m/CRV:18+1,21-1/rA:46cCCCCCCCCCCCCCN+NNN+N+OOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s11;s5s9;s2d3;s1s3;s4;s13;s6s7s8s12;d4;d5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s17;s17;s14;s17;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8597,2.8266,0;-1.9002,2.5204,0;4.783,-.0278,0;3.5238,.6159,0;5.4267,1.2315,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;4.5299,3.5689,0;-3.16,1.8779,0;4.4753,.9237,0;2.8819,3.0358,0;-.9221,2.7287,0;-2.5696,3.2633,0;-.2944,-.4041,0;5.2587,.1261,0;4.3073,-.1816,0;4.9369,-.5035,0;3.3699,1.0917,0;3.6777,.1402,0;3.0481,.4621,0;5.5806,.7557,0;5.2728,1.7072,0;5.9025,1.3853,0;-1.412,.785,0;-1.1034,1.7361,0;2.4184,.7839,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;4.6432,2.029,0;-2.3632,1.0936,0;1.2948,-.4048,0;4.376,4.0446,0;5.0188,3.4643,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6356,2.0322,0;
Duplicates	DB03223_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p7.sdf