CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107581_s0_p0 (8089)

Formula C₉H₁₈N₄O₃

MW 230.27

InChIKey ICNLAIKPNJRCTD-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.17

logP -0.1099

PSA 121.68

MR 56.3473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.43295

PM7_Total_Energy_ev -2977.92246

PM7_Electronic_Energy_ev -19291.32301

PM7_Dipole_Debye 2.98478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 258.05

PM7_COSMO_Volue_cubic_ang 294.41

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 2.143821635078702

OPENEYE_Name 2-[[[(3~{S})-3-amino-3-[(1~{R},2~{R})-2-aminocyclopropyl]propanoyl]amino]-methyl-amino]acetic acid

SMILES C(=O)(CC(C1CC1N)N)NN(C)CC(=O)O

Canonical_SMILES CN(NC(=O)C[C@@H]([C@@H]1C[C@H]1N)N)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)/f/h12,15H

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)/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:6,3,7,8,4,5,9,1,2,10,11,12,13,14,16,15/rA:34cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/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;s16;/rC:4.5248,1.28,0;6.579,2.9474,0;;1,0,0;.5,.8682,0;6.9959,.3347,0;3.5848,.9387,0;6.4047,1.9627,0;2.6449,.5973,0;-.2663,1.5107,0;2.9862,-.3426,0;5.2904,.6367,0;6.2303,.978,0;4.6991,2.2647,0;5.8134,3.5907,0;7.519,3.2887,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;7.3175,.7175,0;6.6742,-.0481,0;7.3787,.013,0;3.4142,1.4087,0;3.7555,.4687,0;5.9123,2.0499,0;6.897,1.8755,0;2.4742,1.0673,0;-.7361,1.3395,0;-.1796,2.0031,0;2.6646,-.7254,0;3.4786,-.4298,0;5.2032,.1443,0;7.6061,3.7811,0;

Duplicates CHEMBL107581_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.sdf

Formula	C₉H₁₈N₄O₃
MW	230.27
InChIKey	ICNLAIKPNJRCTD-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.17
logP	-0.1099
PSA	121.68
MR	56.3473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.43295
PM7_Total_Energy_ev	-2977.92246
PM7_Electronic_Energy_ev	-19291.32301
PM7_Dipole_Debye	2.98478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	258.05
PM7_COSMO_Volue_cubic_ang	294.41
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	2.143821635078702
OPENEYE_Name	2-[[[(3~{S})-3-amino-3-[(1~{R},2~{R})-2-aminocyclopropyl]propanoyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC(C1CC1N)N)NN(C)CC(=O)O
Canonical_SMILES	CN(NC(=O)C[C@@H]([C@@H]1C[C@H]1N)N)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)/f/h12,15H
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)/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:6,3,7,8,4,5,9,1,2,10,11,12,13,14,16,15/rA:34cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/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;s16;/rC:4.5248,1.28,0;6.579,2.9474,0;;1,0,0;.5,.8682,0;6.9959,.3347,0;3.5848,.9387,0;6.4047,1.9627,0;2.6449,.5973,0;-.2663,1.5107,0;2.9862,-.3426,0;5.2904,.6367,0;6.2303,.978,0;4.6991,2.2647,0;5.8134,3.5907,0;7.519,3.2887,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;7.3175,.7175,0;6.6742,-.0481,0;7.3787,.013,0;3.4142,1.4087,0;3.7555,.4687,0;5.9123,2.0499,0;6.897,1.8755,0;2.4742,1.0673,0;-.7361,1.3395,0;-.1796,2.0031,0;2.6646,-.7254,0;3.4786,-.4298,0;5.2032,.1443,0;7.6061,3.7811,0;
Duplicates	CHEMBL107581_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107581_s0_p0.sdf