CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110061_p0 (10848)

Formula C₁₉H₃₃N₇O₅

MW 439.51

InChIKey HXHUFCTVAIQYDR-OYSUDCQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.81

logP 0.8909

PSA 163.66

MR 124.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.21817

PM7_Total_Energy_ev -5559.44694

PM7_Electronic_Energy_ev -51678.09477

PM7_Dipole_Debye 14.91812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 435.08

PM7_COSMO_Volue_cubic_ang 532.37

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 9.671

PM7_Global_Hardness_ev 4.8355

PM7_Global_Softness_ev 0.20680384655154585

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.208875

PM7_Electrophilicity_ev 1.67892361182918

OPENEYE_Name ~{tert}-butyl 4-[(2~{S},3~{R})-3-(3-guanidinopropyl)-2-(methylcarbamoyl)-4-oxo-azetidine-1-carbonyl]piperazine-1-carboxylate

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)NC)CCCN=C(N)N

Canonical_SMILES CNC(=O)[C@@H]1[C@@H](CCCN=C(N)N)C(=O)N1C(=O)N1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C19H33N7O5/c1-19(2,3)31-18(30)25-10-8-24(9-11-25)17(29)26-13(14(27)22-4)12(15(26)28)6-5-7-23-16(20)21/h12-13H,5-11H2,1-4H3,(H,22,27)(H4,20,21,23)/f/h22H,20-21H2

InChI_3D 1S/C19H33N7O5/c1-19(2,3)31-18(30)25-10-8-24(9-11-25)17(29)26-13(14(27)22-4)12(15(26)28)6-5-7-23-16(20)21/h12-13H,5-11H2,1-4H3,(H,22,27)(H4,20,21,23)/t12-,13+/m1/s1

AuxInfo 1/1/N:12,13,14,15,17,16,18,6,7,8,9,10,11,2,1,3,4,5,19,24,25,26,20,22,23,21,28,27,29,30,31/E:(1,2,3)(8,9)(10,11)(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;;;s10;s16;s17;s12s13s14;d3s18;s1s4s11;s4s6s7;s5s8s9;s3;s3;s2s15;d1;d2;d4;d5;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:2.6993,-1.7388,0;2.4452,-4.6538,0;7.0806,-.7034,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,-2.7046,0;1.9922,-2.9634,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;3.6699,-5.8786,0;3.924,-2.4458,0;4.8899,-2.187,0;5.8558,-1.9282,0;1.7334,4.0126,0;6.8218,-1.6694,0;1.7334,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,-.4446,0;6.3735,.0037,0;3.4111,-4.9126,0;3.1993,-.8728,0;1.738,-5.3609,0;.0014,-1.9976,0;.0014,3.0126,0;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;3.0875,-3.1876,0;1.5093,-3.0929,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;4.1529,-5.7491,0;3.1869,-6.008,0;3.7993,-6.3615,0;4.0534,-2.9288,0;3.7946,-1.9629,0;5.0193,-2.67,0;4.7605,-1.704,0;5.9852,-2.4112,0;5.7264,-1.4452,0;8.4001,-.7982,0;8.1759,.0383,0;6.5029,.4866,0;5.8905,-.1257,0;3.7646,-4.5591,0;

Duplicates CHEMBL110061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.sdf

Formula	C₁₉H₃₃N₇O₅
MW	439.51
InChIKey	HXHUFCTVAIQYDR-OYSUDCQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.81
logP	0.8909
PSA	163.66
MR	124.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.21817
PM7_Total_Energy_ev	-5559.44694
PM7_Electronic_Energy_ev	-51678.09477
PM7_Dipole_Debye	14.91812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	435.08
PM7_COSMO_Volue_cubic_ang	532.37
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	9.671
PM7_Global_Hardness_ev	4.8355
PM7_Global_Softness_ev	0.20680384655154585
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.208875
PM7_Electrophilicity_ev	1.67892361182918
OPENEYE_Name	~{tert}-butyl 4-[(2~{S},3~{R})-3-(3-guanidinopropyl)-2-(methylcarbamoyl)-4-oxo-azetidine-1-carbonyl]piperazine-1-carboxylate
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)NC)CCCN=C(N)N
Canonical_SMILES	CNC(=O)[C@@H]1[C@@H](CCCN=C(N)N)C(=O)N1C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C19H33N7O5/c1-19(2,3)31-18(30)25-10-8-24(9-11-25)17(29)26-13(14(27)22-4)12(15(26)28)6-5-7-23-16(20)21/h12-13H,5-11H2,1-4H3,(H,22,27)(H4,20,21,23)/f/h22H,20-21H2
InChI_3D	1S/C19H33N7O5/c1-19(2,3)31-18(30)25-10-8-24(9-11-25)17(29)26-13(14(27)22-4)12(15(26)28)6-5-7-23-16(20)21/h12-13H,5-11H2,1-4H3,(H,22,27)(H4,20,21,23)/t12-,13+/m1/s1
AuxInfo	1/1/N:12,13,14,15,17,16,18,6,7,8,9,10,11,2,1,3,4,5,19,24,25,26,20,22,23,21,28,27,29,30,31/E:(1,2,3)(8,9)(10,11)(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;;;s10;s16;s17;s12s13s14;d3s18;s1s4s11;s4s6s7;s5s8s9;s3;s3;s2s15;d1;d2;d4;d5;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:2.6993,-1.7388,0;2.4452,-4.6538,0;7.0806,-.7034,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,-2.7046,0;1.9922,-2.9634,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;3.6699,-5.8786,0;3.924,-2.4458,0;4.8899,-2.187,0;5.8558,-1.9282,0;1.7334,4.0126,0;6.8218,-1.6694,0;1.7334,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,-.4446,0;6.3735,.0037,0;3.4111,-4.9126,0;3.1993,-.8728,0;1.738,-5.3609,0;.0014,-1.9976,0;.0014,3.0126,0;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;3.0875,-3.1876,0;1.5093,-3.0929,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;4.1529,-5.7491,0;3.1869,-6.008,0;3.7993,-6.3615,0;4.0534,-2.9288,0;3.7946,-1.9629,0;5.0193,-2.67,0;4.7605,-1.704,0;5.9852,-2.4112,0;5.7264,-1.4452,0;8.4001,-.7982,0;8.1759,.0383,0;6.5029,.4866,0;5.8905,-.1257,0;3.7646,-4.5591,0;
Duplicates	CHEMBL110061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110061_p0.sdf