CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107581_s0_p7 (8090)

Formula C₉H₁₉N₄O₃

MW 231.27

InChIKey ICNLAIKPNJRCTD-GLEBCTEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

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 -3.8

logP -2.9441

PSA 124.92

MR 58.8627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.74571

PM7_Total_Energy_ev -2983.73538

PM7_Electronic_Energy_ev -20394.77534

PM7_Dipole_Debye 18.33135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.521

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 242.6

PM7_COSMO_Volue_cubic_ang 283.49

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 11.521

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -7.825

PM7_Electronigativity_ev 7.825

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 8.283363771645021

OPENEYE_Name 2-[[[(3~{S})-3-azaniumyl-3-[(1~{R},2~{R})-2-azaniumylcyclopropyl]propanoyl]amino]-methyl-amino]acetate

SMILES C(=O)(CC(C1CC1[NH3+])[NH3+])NN(C)CC(=O)[O-]

Canonical_SMILES CN(NC(=O)C[C@H]([NH3+])[C@@H]1C[C@H]1[NH3+])CC(=O)O

InChI 1/C9H18N4O3/c1-13(4-9(15)16)12-8(14)3-7(11)5-2-6(5)10/h5-7H,2-4,10-11H2,1H3,(H,12,14)(H,15,16)/p+1/fC9H19N4O3/h10-12H/q+1

InChI_3D 1S/C9H18N4O3/c1-13(4-9(15)16)12-8(14)3-7(11)5-2-6(5)10/h5-7H,2-4,10-11H2,1H3,(H,12,14)(H,15,16)/p+2/t5-,6-,7+/m1/s1

AuxInfo 1/1/N:6,3,7,8,4,5,9,1,2,10,11,12,13,14,15,16/E:(15,16)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;s1;s2;s4s7;s5;s9;s1;s6s8s12;d1;d2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:3.8198,1.024,0;6.4653,1.0634,0;;1,0,0;.5,.8682,0;5.1085,3.3347,0;2.8799,.6827,0;5.6997,1.7067,0;1.9399,.3413,0;-.2663,1.5107,0;2.2813,-.5986,0;3.9942,2.0087,0;4.9341,2.35,0;4.5854,.3807,0;6.2909,.0787,0;7.4052,1.4047,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;4.6161,3.4219,0;5.6008,3.2475,0;5.1957,3.8271,0;3.0505,.2127,0;2.7092,1.1527,0;5.378,1.3239,0;6.0214,2.0895,0;1.7693,.8113,0;-.5875,1.1276,0;-.6494,1.832,0;2.7513,-.4279,0;1.8113,-.7693,0;3.6114,2.3304,0;.055,1.8938,0;2.452,-1.0686,0;

Duplicates CHEMBL107581_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.sdf

Formula	C₉H₁₉N₄O₃
MW	231.27
InChIKey	ICNLAIKPNJRCTD-GLEBCTEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
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	-3.8
logP	-2.9441
PSA	124.92
MR	58.8627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.74571
PM7_Total_Energy_ev	-2983.73538
PM7_Electronic_Energy_ev	-20394.77534
PM7_Dipole_Debye	18.33135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.521
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	242.6
PM7_COSMO_Volue_cubic_ang	283.49
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	11.521
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-7.825
PM7_Electronigativity_ev	7.825
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	8.283363771645021
OPENEYE_Name	2-[[[(3~{S})-3-azaniumyl-3-[(1~{R},2~{R})-2-azaniumylcyclopropyl]propanoyl]amino]-methyl-amino]acetate
SMILES	C(=O)(CC(C1CC1[NH3+])[NH3+])NN(C)CC(=O)[O-]
Canonical_SMILES	CN(NC(=O)C[C@H]([NH3+])[C@@H]1C[C@H]1[NH3+])CC(=O)O
InChI	1/C9H18N4O3/c1-13(4-9(15)16)12-8(14)3-7(11)5-2-6(5)10/h5-7H,2-4,10-11H2,1H3,(H,12,14)(H,15,16)/p+1/fC9H19N4O3/h10-12H/q+1
InChI_3D	1S/C9H18N4O3/c1-13(4-9(15)16)12-8(14)3-7(11)5-2-6(5)10/h5-7H,2-4,10-11H2,1H3,(H,12,14)(H,15,16)/p+2/t5-,6-,7+/m1/s1
AuxInfo	1/1/N:6,3,7,8,4,5,9,1,2,10,11,12,13,14,15,16/E:(15,16)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;s1;s2;s4s7;s5;s9;s1;s6s8s12;d1;d2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:3.8198,1.024,0;6.4653,1.0634,0;;1,0,0;.5,.8682,0;5.1085,3.3347,0;2.8799,.6827,0;5.6997,1.7067,0;1.9399,.3413,0;-.2663,1.5107,0;2.2813,-.5986,0;3.9942,2.0087,0;4.9341,2.35,0;4.5854,.3807,0;6.2909,.0787,0;7.4052,1.4047,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;4.6161,3.4219,0;5.6008,3.2475,0;5.1957,3.8271,0;3.0505,.2127,0;2.7092,1.1527,0;5.378,1.3239,0;6.0214,2.0895,0;1.7693,.8113,0;-.5875,1.1276,0;-.6494,1.832,0;2.7513,-.4279,0;1.8113,-.7693,0;3.6114,2.3304,0;.055,1.8938,0;2.452,-1.0686,0;
Duplicates	CHEMBL107581_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p7.sdf