CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111548_s0_p7 (12591)

Formula C₂₀H₂₆N₆O₅

MW 430.46

InChIKey WKMOUBHSDIPQLZ-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.64

logP 0.9581

PSA 162.3

MR 123.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.84687

PM7_Total_Energy_ev -5398.55963

PM7_Electronic_Energy_ev -44670.67281

PM7_Dipole_Debye 29.69133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.53

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 437.77

PM7_COSMO_Volue_cubic_ang 503.93

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 7.53

PM7_Energy_Gap_ev 5.446

PM7_Global_Hardness_ev 2.723

PM7_Global_Softness_ev 0.3672420124862284

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.68075

PM7_Electrophilicity_ev 4.242976312890194

OPENEYE_Name (2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-(4-benzoylpiperazine-1-carbonyl)-4-oxo-azetidine-2-carboxylate

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI 1/C20H26N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,29,30)(H4,21,22,23)/f/h23H,21-22H2

InChI_3D 1S/C20H27N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15,23H,4,7-12,21-22H2,(H,29,30)/t14-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,19,4,5,18,20,12,13,14,15,6,16,17,8,7,9,10,11,21,25,26,23,24,22,28,27,29,31,30/E:(2,3)(5,6)(9,10)(11,12)(21,22)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;;;;s12;s13;s7;s9s16;s16;s18;s19;d10;s7s11s17;s8s12s13;s11s14s15;s10;s10s20;d7;d8;d9;d11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s25;s25;s26;s21;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;-.6481,-2.3726,0;2.6993,2.7538,0;.8674,-1.4976,0;2.251,4.9444,0;7.5289,3.3915,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,3.7196,0;1.9922,3.9784,0;3.924,3.4608,0;4.8899,3.202,0;5.8558,2.9432,0;8.4948,3.1327,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;7.2701,4.3574,0;6.8218,2.6844,0;3.1993,1.8878,0;1.7334,-1.9976,0;3.217,5.2032,0;.0014,3.0126,0;1.5439,5.6515,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,4.2026,0;1.5093,4.1079,0;4.0534,3.9438,0;3.7946,2.9779,0;5.0193,3.685,0;4.7605,2.719,0;5.9853,3.4262,0;5.7264,2.4602,0;8.6242,2.6497,0;6.7871,4.4868,0;7.6236,4.711,0;6.9512,2.2014,0;8.8484,3.4862,0;

Duplicates CHEMBL111548_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.sdf

Formula	C₂₀H₂₆N₆O₅
MW	430.46
InChIKey	WKMOUBHSDIPQLZ-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.64
logP	0.9581
PSA	162.3
MR	123.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.84687
PM7_Total_Energy_ev	-5398.55963
PM7_Electronic_Energy_ev	-44670.67281
PM7_Dipole_Debye	29.69133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.53
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	437.77
PM7_COSMO_Volue_cubic_ang	503.93
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	7.53
PM7_Energy_Gap_ev	5.446
PM7_Global_Hardness_ev	2.723
PM7_Global_Softness_ev	0.3672420124862284
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.68075
PM7_Electrophilicity_ev	4.242976312890194
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-(4-benzoylpiperazine-1-carbonyl)-4-oxo-azetidine-2-carboxylate
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
InChI	1/C20H26N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,29,30)(H4,21,22,23)/f/h23H,21-22H2
InChI_3D	1S/C20H27N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15,23H,4,7-12,21-22H2,(H,29,30)/t14-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,19,4,5,18,20,12,13,14,15,6,16,17,8,7,9,10,11,21,25,26,23,24,22,28,27,29,31,30/E:(2,3)(5,6)(9,10)(11,12)(21,22)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;;;;s12;s13;s7;s9s16;s16;s18;s19;d10;s7s11s17;s8s12s13;s11s14s15;s10;s10s20;d7;d8;d9;d11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s25;s25;s26;s21;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;-.6481,-2.3726,0;2.6993,2.7538,0;.8674,-1.4976,0;2.251,4.9444,0;7.5289,3.3915,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,3.7196,0;1.9922,3.9784,0;3.924,3.4608,0;4.8899,3.202,0;5.8558,2.9432,0;8.4948,3.1327,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;7.2701,4.3574,0;6.8218,2.6844,0;3.1993,1.8878,0;1.7334,-1.9976,0;3.217,5.2032,0;.0014,3.0126,0;1.5439,5.6515,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,4.2026,0;1.5093,4.1079,0;4.0534,3.9438,0;3.7946,2.9779,0;5.0193,3.685,0;4.7605,2.719,0;5.9853,3.4262,0;5.7264,2.4602,0;8.6242,2.6497,0;6.7871,4.4868,0;7.6236,4.711,0;6.9512,2.2014,0;8.8484,3.4862,0;
Duplicates	CHEMBL111548_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p7.sdf