CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199430 (2542390)

Formula C₂₆H₄₂N₄O₇

MW 522.64

InChIKey CTESNTDBHXHCDT-BIHGAMHLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.02

logP 3.1753

PSA 143.14

MR 143.611

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.04907

PM7_Total_Energy_ev -6574.2538

PM7_Electronic_Energy_ev -67236.42722

PM7_Dipole_Debye 5.60037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 506.7

PM7_COSMO_Volue_cubic_ang 668.26

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 9.53

PM7_Global_Hardness_ev 4.765

PM7_Global_Softness_ev 0.2098635886673662

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.19125

PM7_Electrophilicity_ev 2.154245645330535

OPENEYE_Name ~{tert}-butyl 2-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyloxy]-6-azaspiro[3.4]octane-6-carboxylate

SMILES C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CCN(C3)C(=O)OC(C)(C)C

Canonical_SMILES O=C[C@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)O[C@@H]1C[C@@]2(C1)CCN(C2)C(=O)OC(C)(C)C)CC(C)C

InChI 1/C26H42N4O7/c1-16(2)10-20(22(33)28-18(14-31)11-17-6-8-27-21(17)32)29-23(34)36-19-12-26(13-19)7-9-30(15-26)24(35)37-25(3,4)5/h14,16-20H,6-13,15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/f/h27-29H

InChI_3D 1S/C26H42N4O7/c1-16(2)10-20(22(33)28-18(14-31)11-17-6-8-27-21(17)32)29-23(34)36-19-12-26(13-19)7-9-30(15-26)24(35)37-25(3,4)5/h14,16-20H,6-13,15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18+,19-,20+,26-/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,6,7,10,11,22,21,8,9,2,12,25,13,23,14,24,1,3,5,4,26,15,27,29,30,28,32,31,33,35,34,37,36/E:(1,2)(3,4,5)(12,13)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;;s1s6;s8s9;s7s8s9s12;;;;;;s13;;s2s21;s3s22;s16s17s22;s18s19s20;s1s10;s4s11s12;s3s23;s5s24;d1;d2;d3;d4;d5;s4s26;s5s14;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s29;s30;/rC:2.4251,7.3521,0;2.623,3.5452,0;4.8136,2.5791,0;-.817,-1.5837,0;4.6239,-.0599,0;3.8665,6.6177,0;.9528,.3041,0;2.2437,-1.2151,0;2.2437,.1993,0;4.0248,7.6067,0;;.9445,-1.3141,0;2.8775,6.4603,0;2.9508,-.508,0;1.5366,-.508,0;7.2629,1.1646,0;7.9702,2.3893,0;-3.3525,-2.3396,0;-1.9568,-2.568,0;-3.1241,-.944,0;3.3302,4.7699,0;6.0383,1.8718,0;3.589,3.8039,0;5.0723,1.6131,0;7.0042,2.1306,0;-2.5405,-1.756,0;3.1295,8.0624,0;-.005,-1.0001,0;3.8477,2.838,0;5.331,.6472,0;1.4373,7.5073,0;1.916,4.2524,0;5.5208,3.2861,0;-.7176,-2.5788,0;4.8826,-1.0258,0;-1.7285,-1.1723,0;3.658,.199,0;2.4936,3.0623,0;4.3658,6.5912,0;3.8927,6.1184,0;.7518,.7619,0;1.3871,.5519,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;4.2041,8.0735,0;4.5076,7.4768,0;-.4975,-.0497,0;-.1014,.4896,0;1.3762,-1.5664,0;.7388,-1.7698,0;2.4105,6.2816,0;3.3043,-.8616,0;7.7459,1.294,0;6.78,1.0353,0;7.3923,.6816,0;8.0995,1.9063,0;7.8408,2.8723,0;8.4531,2.5187,0;-3.0607,-2.7456,0;-3.6443,-1.9336,0;-3.7585,-2.6315,0;-2.3628,-2.8598,0;-1.5508,-2.2762,0;-1.665,-2.974,0;-3.5301,-1.2358,0;-2.7181,-.6522,0;-3.4159,-.538,0;3.8132,4.8992,0;2.8473,4.6405,0;5.9089,2.3548,0;6.1676,1.3889,0;4.0719,3.9333,0;4.5893,1.4838,0;6.8749,2.6135,0;3.0502,8.5561,0;3.4941,2.4845,0;5.814,.5177,0;

Duplicates CHEMBL5199430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.sdf

Formula	C₂₆H₄₂N₄O₇
MW	522.64
InChIKey	CTESNTDBHXHCDT-BIHGAMHLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.02
logP	3.1753
PSA	143.14
MR	143.611
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.04907
PM7_Total_Energy_ev	-6574.2538
PM7_Electronic_Energy_ev	-67236.42722
PM7_Dipole_Debye	5.60037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	506.7
PM7_COSMO_Volue_cubic_ang	668.26
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	9.53
PM7_Global_Hardness_ev	4.765
PM7_Global_Softness_ev	0.2098635886673662
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.19125
PM7_Electrophilicity_ev	2.154245645330535
OPENEYE_Name	~{tert}-butyl 2-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyloxy]-6-azaspiro[3.4]octane-6-carboxylate
SMILES	C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CCN(C3)C(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)O[C@@H]1C[C@@]2(C1)CCN(C2)C(=O)OC(C)(C)C)CC(C)C
InChI	1/C26H42N4O7/c1-16(2)10-20(22(33)28-18(14-31)11-17-6-8-27-21(17)32)29-23(34)36-19-12-26(13-19)7-9-30(15-26)24(35)37-25(3,4)5/h14,16-20H,6-13,15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/f/h27-29H
InChI_3D	1S/C26H42N4O7/c1-16(2)10-20(22(33)28-18(14-31)11-17-6-8-27-21(17)32)29-23(34)36-19-12-26(13-19)7-9-30(15-26)24(35)37-25(3,4)5/h14,16-20H,6-13,15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18+,19-,20+,26-/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,6,7,10,11,22,21,8,9,2,12,25,13,23,14,24,1,3,5,4,26,15,27,29,30,28,32,31,33,35,34,37,36/E:(1,2)(3,4,5)(12,13)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;;s1s6;s8s9;s7s8s9s12;;;;;;s13;;s2s21;s3s22;s16s17s22;s18s19s20;s1s10;s4s11s12;s3s23;s5s24;d1;d2;d3;d4;d5;s4s26;s5s14;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s29;s30;/rC:2.4251,7.3521,0;2.623,3.5452,0;4.8136,2.5791,0;-.817,-1.5837,0;4.6239,-.0599,0;3.8665,6.6177,0;.9528,.3041,0;2.2437,-1.2151,0;2.2437,.1993,0;4.0248,7.6067,0;;.9445,-1.3141,0;2.8775,6.4603,0;2.9508,-.508,0;1.5366,-.508,0;7.2629,1.1646,0;7.9702,2.3893,0;-3.3525,-2.3396,0;-1.9568,-2.568,0;-3.1241,-.944,0;3.3302,4.7699,0;6.0383,1.8718,0;3.589,3.8039,0;5.0723,1.6131,0;7.0042,2.1306,0;-2.5405,-1.756,0;3.1295,8.0624,0;-.005,-1.0001,0;3.8477,2.838,0;5.331,.6472,0;1.4373,7.5073,0;1.916,4.2524,0;5.5208,3.2861,0;-.7176,-2.5788,0;4.8826,-1.0258,0;-1.7285,-1.1723,0;3.658,.199,0;2.4936,3.0623,0;4.3658,6.5912,0;3.8927,6.1184,0;.7518,.7619,0;1.3871,.5519,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;4.2041,8.0735,0;4.5076,7.4768,0;-.4975,-.0497,0;-.1014,.4896,0;1.3762,-1.5664,0;.7388,-1.7698,0;2.4105,6.2816,0;3.3043,-.8616,0;7.7459,1.294,0;6.78,1.0353,0;7.3923,.6816,0;8.0995,1.9063,0;7.8408,2.8723,0;8.4531,2.5187,0;-3.0607,-2.7456,0;-3.6443,-1.9336,0;-3.7585,-2.6315,0;-2.3628,-2.8598,0;-1.5508,-2.2762,0;-1.665,-2.974,0;-3.5301,-1.2358,0;-2.7181,-.6522,0;-3.4159,-.538,0;3.8132,4.8992,0;2.8473,4.6405,0;5.9089,2.3548,0;6.1676,1.3889,0;4.0719,3.9333,0;4.5893,1.4838,0;6.8749,2.6135,0;3.0502,8.5561,0;3.4941,2.4845,0;5.814,.5177,0;
Duplicates	CHEMBL5199430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199430.sdf