CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196043 (2538804)

Formula C₂₆H₄₃N₅O₅

MW 505.66

InChIKey CWUQSFBFZRKOOX-SWOWOAAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.32

logP 2.6311

PSA 136.71

MR 143.594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.00139

PM7_Total_Energy_ev -6183.26124

PM7_Electronic_Energy_ev -66127.5927

PM7_Dipole_Debye 5.52716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 490.27

PM7_COSMO_Volue_cubic_ang 653.79

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 10.129

PM7_Global_Hardness_ev 5.0645

PM7_Global_Softness_ev 0.19745285813012142

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.266125

PM7_Electrophilicity_ev 1.9581066492249974

OPENEYE_Name (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES C1(=O)C(CCN1)CC(C=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C[C@@H]1CCNC1=O

InChI 1/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/f/h27-30H

InChI_3D 1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16-,17-,18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,14,15,6,7,22,8,2,9,23,11,12,10,24,1,3,4,5,25,26,13,27,29,30,31,28,33,32,34,35,36/E:(1,2,3)(4,5,6)(7,8)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s3;s8;s10s11;s11s12;s13;s13;;;;;;;s9;s2s22;s4;s16s17s18s24;s19s20s21;s1s7;s4s8s10;s3s23;s5s24;s5s26;d1;d2;d3;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s29;s30;s31;/rC:-2.3712,-5.4585,0;2.0323,-3.7235,0;1.2997,-2.4077,0;-1,0,0;-2.366,.634,0;-.8934,-6.1166,0;-1.5624,-6.862,0;.5879,.809,0;-1.3935,-5.2489,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-2.5,-2.5981,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-3.2321,3.134,0;-2.2321,2.134,0;-4.2321,2.134,0;.2052,-4.537,0;1.1188,-4.1302,0;-1.5,-.866,0;-2,-1.7321,0;-3.2321,2.134,0;-2.48,-6.453,0;;.712,-3.2167,0;-2.366,-.366,0;-3.2321,1.134,0;-3.1135,-4.7884,0;2.8413,-4.3112,0;2.2943,-2.5122,0;-1.5,.866,0;-1.5,1.134,0;2.0845,-3.2262,0;-.5586,-6.4879,0;-.4889,-5.8227,0;-1.8123,-7.295,0;-1.1577,-7.1555,0;.1549,1.059,0;.7913,1.2658,0;-1.5484,-4.7735,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-1.384,-2.6651,0;-.884,-1.799,0;-.701,-2.4821,0;-2.616,-.799,0;-3.116,-1.6651,0;-3.299,-.9821,0;-3.7321,3.134,0;-2.7321,3.134,0;-3.2321,3.634,0;-2.2321,2.634,0;-2.2321,1.634,0;-1.7321,2.134,0;-4.2321,1.634,0;-4.2321,2.634,0;-4.7321,2.134,0;.4086,-4.9938,0;.0018,-4.0803,0;1.3221,-4.587,0;-1.067,-1.116,0;-2.9136,-6.7019,0;.2147,-3.1645,0;-2.799,-.616,0;-3.6651,.884,0;

Duplicates CHEMBL5196043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.sdf

Formula	C₂₆H₄₃N₅O₅
MW	505.66
InChIKey	CWUQSFBFZRKOOX-SWOWOAAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.32
logP	2.6311
PSA	136.71
MR	143.594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.00139
PM7_Total_Energy_ev	-6183.26124
PM7_Electronic_Energy_ev	-66127.5927
PM7_Dipole_Debye	5.52716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	490.27
PM7_COSMO_Volue_cubic_ang	653.79
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	10.129
PM7_Global_Hardness_ev	5.0645
PM7_Global_Softness_ev	0.19745285813012142
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.266125
PM7_Electrophilicity_ev	1.9581066492249974
OPENEYE_Name	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	C1(=O)C(CCN1)CC(C=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C[C@@H]1CCNC1=O
InChI	1/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/f/h27-30H
InChI_3D	1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16-,17-,18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,14,15,6,7,22,8,2,9,23,11,12,10,24,1,3,4,5,25,26,13,27,29,30,31,28,33,32,34,35,36/E:(1,2,3)(4,5,6)(7,8)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s3;s8;s10s11;s11s12;s13;s13;;;;;;;s9;s2s22;s4;s16s17s18s24;s19s20s21;s1s7;s4s8s10;s3s23;s5s24;s5s26;d1;d2;d3;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s29;s30;s31;/rC:-2.3712,-5.4585,0;2.0323,-3.7235,0;1.2997,-2.4077,0;-1,0,0;-2.366,.634,0;-.8934,-6.1166,0;-1.5624,-6.862,0;.5879,.809,0;-1.3935,-5.2489,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-2.5,-2.5981,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-3.2321,3.134,0;-2.2321,2.134,0;-4.2321,2.134,0;.2052,-4.537,0;1.1188,-4.1302,0;-1.5,-.866,0;-2,-1.7321,0;-3.2321,2.134,0;-2.48,-6.453,0;;.712,-3.2167,0;-2.366,-.366,0;-3.2321,1.134,0;-3.1135,-4.7884,0;2.8413,-4.3112,0;2.2943,-2.5122,0;-1.5,.866,0;-1.5,1.134,0;2.0845,-3.2262,0;-.5586,-6.4879,0;-.4889,-5.8227,0;-1.8123,-7.295,0;-1.1577,-7.1555,0;.1549,1.059,0;.7913,1.2658,0;-1.5484,-4.7735,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-1.384,-2.6651,0;-.884,-1.799,0;-.701,-2.4821,0;-2.616,-.799,0;-3.116,-1.6651,0;-3.299,-.9821,0;-3.7321,3.134,0;-2.7321,3.134,0;-3.2321,3.634,0;-2.2321,2.634,0;-2.2321,1.634,0;-1.7321,2.134,0;-4.2321,1.634,0;-4.2321,2.634,0;-4.7321,2.134,0;.4086,-4.9938,0;.0018,-4.0803,0;1.3221,-4.587,0;-1.067,-1.116,0;-2.9136,-6.7019,0;.2147,-3.1645,0;-2.799,-.616,0;-3.6651,.884,0;
Duplicates	CHEMBL5196043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196043.sdf