CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109733_s0_p0 (10473)

Formula C₂₂H₃₆N₆O₆

MW 480.56

InChIKey MBUXHFXIOHKMBL-IUHRJNGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.51

logP 1.2198

PSA 160.57

MR 139.303

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.46391

PM7_Total_Energy_ev -6076.38563

PM7_Electronic_Energy_ev -55635.98619

PM7_Dipole_Debye 3.77942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 486.78

PM7_COSMO_Volue_cubic_ang 589.66

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.535357652038316

OPENEYE_Name (2~{S},3~{R})-3-[(1-carbamimidoylazetidin-3-yl)methyl]-1-[4-(1-isopropyl-2-methyl-propoxy)carbonylpiperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylic acid

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C(C)C)C(C)C)C(=O)O)CC3CN(C3)C(=N)N

Canonical_SMILES CC(C(C(C)C)OC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CC1CN(C1)C(=N)N)C

InChI 1/C22H36N6O6/c1-12(2)17(13(3)4)34-22(33)26-7-5-25(6-8-26)21(32)28-16(19(30)31)15(18(28)29)9-14-10-27(11-14)20(23)24/h12-17H,5-11H2,1-4H3,(H3,23,24)(H,30,31)/f/h23,30H,24H2

InChI_3D 1S/C22H36N6O6/c1-12(2)17(13(3)4)34-22(33)26-7-5-25(6-8-26)21(32)28-16(19(30)31)15(18(28)29)9-14-10-27(11-14)20(23)24/h12-17H,5-11H2,1-4H3,(H3,23,24)(H,30,31)/t15-,16+/m1/s1

AuxInfo 1/1/N:15,16,17,18,6,7,8,9,19,10,11,20,21,14,12,13,22,1,2,3,4,5,23,28,26,27,25,24,29,30,33,31,32,34/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(23,24)(30,31)/F:15,16,17,18,6,7,8,9,19,10,11,20,21,14,12,13,22,1,2,3,4,5,23,28,26,27,25,24,29,33,30,31,32,34/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2s12;s10s11;;;;;s12s14;s15s16;s17s18;s20s21;w3;s1s4s13;s3s10s11;s4s6s7;s5s8s9;s3;d1;d2;d4;d5;s2;s5s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s33;/rC:-.9645,-1.7388,0;-.5162,-3.9294,0;-5.9702,-3.1999,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1384,-2.9587,0;-4.8454,-1.7341,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;-3.8796,-1.9929,0;2.7334,3.0126,0;3.7334,4.0126,0;.7334,5.0126,0;1.7334,6.0126,0;-2.1892,-2.4458,0;2.7334,4.0126,0;1.7334,5.0126,0;1.7334,4.0126,0;-6.8362,-2.6999,0;.0014,-1.9976,0;-5.1042,-2.6999,0;.8674,-.4976,0;.8674,1.5126,0;-5.9702,-4.1999,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;.0014,3.0126,0;-1.4822,-4.1882,0;1.7334,3.0126,0;-.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;-3.6554,-3.0881,0;-4.2678,-3.4417,0;-5.3284,-1.6047,0;-4.716,-1.2511,0;-1.3527,-3.1876,0;.2255,-3.0929,0;-3.7502,-1.5099,0;2.2334,3.0126,0;3.2334,3.0126,0;2.7334,2.5126,0;3.7334,3.5126,0;3.7334,4.5126,0;4.2334,4.0126,0;.7334,4.5126,0;.2334,5.0126,0;.7334,5.5126,0;1.2334,6.0126,0;2.2334,6.0126,0;1.7334,6.5126,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;2.7334,4.5126,0;2.2334,5.0126,0;1.2334,4.0126,0;-7.2693,-2.9499,0;-5.5372,-4.4499,0;-6.4032,-4.4499,0;-1.6116,-4.6711,0;

Duplicates CHEMBL109733_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.sdf

Formula	C₂₂H₃₆N₆O₆
MW	480.56
InChIKey	MBUXHFXIOHKMBL-IUHRJNGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.51
logP	1.2198
PSA	160.57
MR	139.303
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.46391
PM7_Total_Energy_ev	-6076.38563
PM7_Electronic_Energy_ev	-55635.98619
PM7_Dipole_Debye	3.77942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	486.78
PM7_COSMO_Volue_cubic_ang	589.66
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.535357652038316
OPENEYE_Name	(2~{S},3~{R})-3-[(1-carbamimidoylazetidin-3-yl)methyl]-1-[4-(1-isopropyl-2-methyl-propoxy)carbonylpiperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylic acid
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C(C)C)C(C)C)C(=O)O)CC3CN(C3)C(=N)N
Canonical_SMILES	CC(C(C(C)C)OC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CC1CN(C1)C(=N)N)C
InChI	1/C22H36N6O6/c1-12(2)17(13(3)4)34-22(33)26-7-5-25(6-8-26)21(32)28-16(19(30)31)15(18(28)29)9-14-10-27(11-14)20(23)24/h12-17H,5-11H2,1-4H3,(H3,23,24)(H,30,31)/f/h23,30H,24H2
InChI_3D	1S/C22H36N6O6/c1-12(2)17(13(3)4)34-22(33)26-7-5-25(6-8-26)21(32)28-16(19(30)31)15(18(28)29)9-14-10-27(11-14)20(23)24/h12-17H,5-11H2,1-4H3,(H3,23,24)(H,30,31)/t15-,16+/m1/s1
AuxInfo	1/1/N:15,16,17,18,6,7,8,9,19,10,11,20,21,14,12,13,22,1,2,3,4,5,23,28,26,27,25,24,29,30,33,31,32,34/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(23,24)(30,31)/F:15,16,17,18,6,7,8,9,19,10,11,20,21,14,12,13,22,1,2,3,4,5,23,28,26,27,25,24,29,33,30,31,32,34/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2s12;s10s11;;;;;s12s14;s15s16;s17s18;s20s21;w3;s1s4s13;s3s10s11;s4s6s7;s5s8s9;s3;d1;d2;d4;d5;s2;s5s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s33;/rC:-.9645,-1.7388,0;-.5162,-3.9294,0;-5.9702,-3.1999,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1384,-2.9587,0;-4.8454,-1.7341,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;-3.8796,-1.9929,0;2.7334,3.0126,0;3.7334,4.0126,0;.7334,5.0126,0;1.7334,6.0126,0;-2.1892,-2.4458,0;2.7334,4.0126,0;1.7334,5.0126,0;1.7334,4.0126,0;-6.8362,-2.6999,0;.0014,-1.9976,0;-5.1042,-2.6999,0;.8674,-.4976,0;.8674,1.5126,0;-5.9702,-4.1999,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;.0014,3.0126,0;-1.4822,-4.1882,0;1.7334,3.0126,0;-.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;-3.6554,-3.0881,0;-4.2678,-3.4417,0;-5.3284,-1.6047,0;-4.716,-1.2511,0;-1.3527,-3.1876,0;.2255,-3.0929,0;-3.7502,-1.5099,0;2.2334,3.0126,0;3.2334,3.0126,0;2.7334,2.5126,0;3.7334,3.5126,0;3.7334,4.5126,0;4.2334,4.0126,0;.7334,4.5126,0;.2334,5.0126,0;.7334,5.5126,0;1.2334,6.0126,0;2.2334,6.0126,0;1.7334,6.5126,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;2.7334,4.5126,0;2.2334,5.0126,0;1.2334,4.0126,0;-7.2693,-2.9499,0;-5.5372,-4.4499,0;-6.4032,-4.4499,0;-1.6116,-4.6711,0;
Duplicates	CHEMBL109733_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p0.sdf