CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107219_s0_p7 (7683)

Formula C₁₂H₂₅N₄O₃

MW 273.35

InChIKey GTJUPOATNZSNPH-NZPJFLDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP -1.7738

PSA 124.92

MR 73.2837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.53609

PM7_Total_Energy_ev -3434.10402

PM7_Electronic_Energy_ev -26744.1522

PM7_Dipole_Debye 25.59377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 279.6

PM7_COSMO_Volue_cubic_ang 343.38

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -7.056

PM7_Electronigativity_ev 7.056

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 7.238606571677813

OPENEYE_Name 2-[[[(3~{S})-3-azaniumyl-3-(4-azaniumylcyclohexyl)propanoyl]amino]-methyl-amino]acetate

SMILES C(=O)(CC(C1CCC(CC1)[NH3+])[NH3+])NN(C)CC(=O)[O-]

Canonical_SMILES [NH3+][C@H]([C@@H]1CC[C@@H](CC1)[NH3+])CC(=O)NN(CC(=O)O)C

InChI 1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+1/fC12H25N4O3/h13-15H/q+1

InChI_3D 1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+2/t8-,9+,10-/m0/s1

AuxInfo 1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s13;s14;/rC:1.9261,-2.3,0;2.8673,-4.7727,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.5381,-2.7213,0;1.2841,-1.5333,0;3.2102,-3.8333,0;.642,-.7667,0;-1.1275,3.3488,0;-.1246,-1.4087,0;2.9111,-2.1273,0;3.5532,-2.894,0;1.5832,-3.2394,0;1.8823,-4.9454,0;3.5093,-5.5394,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;4.4518,-2.2288,0;4.6245,-3.2138,0;5.0306,-2.6349,0;.9008,-1.8544,0;1.6674,-1.2123,0;2.7406,-3.6619,0;3.6799,-4.0048,0;1.0254,-.4456,0;-.7451,3.6709,0;-1.5099,3.0266,0;.1964,-1.792,0;-.4456,-1.0254,0;3.0826,-1.6576,0;-1.4497,3.7312,0;-.508,-1.7297,0;

Duplicates CHEMBL107219_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.sdf

Formula	C₁₂H₂₅N₄O₃
MW	273.35
InChIKey	GTJUPOATNZSNPH-NZPJFLDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	-1.7738
PSA	124.92
MR	73.2837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.53609
PM7_Total_Energy_ev	-3434.10402
PM7_Electronic_Energy_ev	-26744.1522
PM7_Dipole_Debye	25.59377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	279.6
PM7_COSMO_Volue_cubic_ang	343.38
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-7.056
PM7_Electronigativity_ev	7.056
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	7.238606571677813
OPENEYE_Name	2-[[[(3~{S})-3-azaniumyl-3-(4-azaniumylcyclohexyl)propanoyl]amino]-methyl-amino]acetate
SMILES	C(=O)(CC(C1CCC(CC1)[NH3+])[NH3+])NN(C)CC(=O)[O-]
Canonical_SMILES	[NH3+][C@H]([C@@H]1CC[C@@H](CC1)[NH3+])CC(=O)NN(CC(=O)O)C
InChI	1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+1/fC12H25N4O3/h13-15H/q+1
InChI_3D	1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+2/t8-,9+,10-/m0/s1
AuxInfo	1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s13;s14;/rC:1.9261,-2.3,0;2.8673,-4.7727,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.5381,-2.7213,0;1.2841,-1.5333,0;3.2102,-3.8333,0;.642,-.7667,0;-1.1275,3.3488,0;-.1246,-1.4087,0;2.9111,-2.1273,0;3.5532,-2.894,0;1.5832,-3.2394,0;1.8823,-4.9454,0;3.5093,-5.5394,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;4.4518,-2.2288,0;4.6245,-3.2138,0;5.0306,-2.6349,0;.9008,-1.8544,0;1.6674,-1.2123,0;2.7406,-3.6619,0;3.6799,-4.0048,0;1.0254,-.4456,0;-.7451,3.6709,0;-1.5099,3.0266,0;.1964,-1.792,0;-.4456,-1.0254,0;3.0826,-1.6576,0;-1.4497,3.7312,0;-.508,-1.7297,0;
Duplicates	CHEMBL107219_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p7.sdf