CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109733_s0_p7 (10474)

Formula C₂₂H₃₆N₆O₆

MW 480.56

InChIKey MBUXHFXIOHKMBL-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

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 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.8

logP 1.434

PSA 162.74

MR 140.266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.68085

PM7_Total_Energy_ev -6075.11983

PM7_Electronic_Energy_ev -56013.74436

PM7_Dipole_Debye 23.72261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.711

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 484.22

PM7_COSMO_Volue_cubic_ang 587.86

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 7.711

PM7_Energy_Gap_ev 6.121

PM7_Global_Hardness_ev 3.0605

PM7_Global_Softness_ev 0.32674399607907206

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.765125

PM7_Electrophilicity_ev 3.533270748243751

OPENEYE_Name (2~{S},3~{R})-3-[[1-[amino(azaniumylidene)methyl]azetidin-3-yl]methyl]-1-[4-(1-isopropyl-2-methyl-propoxy)carbonylpiperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C(C)C)C(C)C)C(=O)[O-])CC3CN(C3)C(=[NH2+])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(=[NH2])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/h23-24H2

InChI_3D 1S/C22H37N6O6/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,5-11,23-24H2,1-4H3,(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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2s12;s10s11;;;;;s12s14;s15s16;s17s18;s20s21;d3;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;s23;/rC:-1.614,-2.1138,0;.059,-3.5973,0;-4.8693,-7.6674,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0374,-7.4262,0;-3.7445,-6.2016,0;-1.8728,-3.0796,0;-.9069,-3.3384,0;-2.7787,-6.4604,0;2.7334,3.0126,0;3.7334,4.0126,0;.7334,5.0126,0;1.7334,6.0126,0;-2.3257,-4.77,0;2.7334,4.0126,0;1.7334,5.0126,0;1.7334,4.0126,0;-5.7353,-7.1674,0;-.6481,-2.3726,0;-4.0033,-7.1674,0;.8674,-.4976,0;.8674,1.5126,0;-4.8693,-8.6674,0;-2.114,-1.2478,0;.3178,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;.7661,-2.8902,0;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;-2.5545,-7.5556,0;-3.1669,-7.9092,0;-4.2275,-6.0722,0;-3.6151,-5.7186,0;-2.3557,-2.9502,0;-1.0364,-3.8214,0;-2.2957,-6.5898,0;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;-1.8428,-4.8994,0;-2.8087,-4.6406,0;2.7334,4.5126,0;2.2334,5.0126,0;1.2334,4.0126,0;-6.1684,-7.4174,0;-4.4363,-8.9174,0;-5.3023,-8.9174,0;-5.7353,-6.6674,0;

Duplicates CHEMBL109733_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.sdf

Formula	C₂₂H₃₆N₆O₆
MW	480.56
InChIKey	MBUXHFXIOHKMBL-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
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	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.8
logP	1.434
PSA	162.74
MR	140.266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.68085
PM7_Total_Energy_ev	-6075.11983
PM7_Electronic_Energy_ev	-56013.74436
PM7_Dipole_Debye	23.72261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.711
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	484.22
PM7_COSMO_Volue_cubic_ang	587.86
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	7.711
PM7_Energy_Gap_ev	6.121
PM7_Global_Hardness_ev	3.0605
PM7_Global_Softness_ev	0.32674399607907206
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.765125
PM7_Electrophilicity_ev	3.533270748243751
OPENEYE_Name	(2~{S},3~{R})-3-[[1-[amino(azaniumylidene)methyl]azetidin-3-yl]methyl]-1-[4-(1-isopropyl-2-methyl-propoxy)carbonylpiperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C(C)C)C(C)C)C(=O)[O-])CC3CN(C3)C(=[NH2+])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(=[NH2])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/h23-24H2
InChI_3D	1S/C22H37N6O6/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,5-11,23-24H2,1-4H3,(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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2s12;s10s11;;;;;s12s14;s15s16;s17s18;s20s21;d3;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;s23;/rC:-1.614,-2.1138,0;.059,-3.5973,0;-4.8693,-7.6674,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0374,-7.4262,0;-3.7445,-6.2016,0;-1.8728,-3.0796,0;-.9069,-3.3384,0;-2.7787,-6.4604,0;2.7334,3.0126,0;3.7334,4.0126,0;.7334,5.0126,0;1.7334,6.0126,0;-2.3257,-4.77,0;2.7334,4.0126,0;1.7334,5.0126,0;1.7334,4.0126,0;-5.7353,-7.1674,0;-.6481,-2.3726,0;-4.0033,-7.1674,0;.8674,-.4976,0;.8674,1.5126,0;-4.8693,-8.6674,0;-2.114,-1.2478,0;.3178,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;.7661,-2.8902,0;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;-2.5545,-7.5556,0;-3.1669,-7.9092,0;-4.2275,-6.0722,0;-3.6151,-5.7186,0;-2.3557,-2.9502,0;-1.0364,-3.8214,0;-2.2957,-6.5898,0;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;-1.8428,-4.8994,0;-2.8087,-4.6406,0;2.7334,4.5126,0;2.2334,5.0126,0;1.2334,4.0126,0;-6.1684,-7.4174,0;-4.4363,-8.9174,0;-5.3023,-8.9174,0;-5.7353,-6.6674,0;
Duplicates	CHEMBL109733_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109733_s0_p7.sdf