CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192765_s0_p7 (2535194)

Formula C₁₅H₂₂N₆O₆

MW 382.38

InChIKey LWSKBIOOWYDZLY-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.45

logP -1.22112

PSA 209.24

MR 88.8779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.08573

PM7_Total_Energy_ev -5024.09687

PM7_Electronic_Energy_ev -41109.89407

PM7_Dipole_Debye 31.48548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.564

PM7_LUMO_Energy_ev -2.212

PM7_COSMO_Area_square_ang 364.91

PM7_COSMO_Volue_cubic_ang 439.16

PM7_Electron_Affinity_ev 2.212

PM7_Ionization_Energy_ev 7.564

PM7_Energy_Gap_ev 5.352

PM7_Global_Hardness_ev 2.676

PM7_Global_Softness_ev 0.37369207772795215

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.669

PM7_Electrophilicity_ev 4.464227204783259

OPENEYE_Name (2~{S})-2-[[1-[5-[(1~{S},2~{R})-1-azaniumyl-2-hydroxy-propyl]-1,3,4-oxadiazol-2-yl]-3-(cyanomethyl)cyclobutyl]carbamoylamino]-3-hydroxy-propanoate

SMILES C(#N)CC1CC(C1)(c2nnc(o2)C(C(C)O)[NH3+])NC(=O)NC(C(=O)[O-])CO

Canonical_SMILES OC[C@@H](C(=O)O)NC(=O)N[C@@]1(C[C@H](C1)CC#N)c1nnc(o1)[C@H]([C@H](O)C)[NH3+]

InChI 1/C15H22N6O6/c1-7(23)10(17)11-20-21-13(27-11)15(4-8(5-15)2-3-16)19-14(26)18-9(6-22)12(24)25/h7-10,22-23H,2,4-6,17H2,1H3,(H,24,25)(H2,18,19,26)/f/h17-19H

InChI_3D 1S/C15H22N6O6/c1-7(23)10(17)11-20-21-13(27-11)15(4-8(5-15)2-3-16)19-14(26)18-9(6-22)12(24)25/h7-10,22-23H,2,4-6,17H2,1H3,(H,24,25)(H2,18,19,26)/p+1/t7-,8-,9+,10+,15-/m1/s1

AuxInfo 1/1/N:10,11,1,6,7,12,15,8,14,13,3,4,2,5,9,16,19,21,20,18,17,26,27,22,25,23,24/E:(4,5)(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNN+NNOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s6s7;;s1s8;;s3;s4s12;s10s13;t1;d2;d3s17;s13;s5s9;s5s14;d4;d5;s2s3;s4;s12;s15;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s20;s21;s26;s27;s19;/rC:4.8273,.51,0;;-1.6198,0,0;.7035,5.0789,0;1.0832,2.715,0;1.2592,-.6438,0;1.903,.6154,0;2.2107,-.3361,0;.9515,.3077,0;-3.1882,-1.5937,0;3.8758,.2023,0;2.1159,5.1509,0;-2.571,.3086,0;1.4457,4.4087,0;-2.8796,-.6426,0;5.7787,.8177,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.2624,1.2598,0;.413,1.9728,0;.7755,3.6665,0;-.248,4.7712,0;2.0611,2.5057,0;-.8125,.5908,0;.9128,6.0567,0;2.786,5.8931,0;-3.8308,-.3339,0;1.413,-1.1195,0;.7834,-.7976,0;1.7491,1.0911,0;2.3787,.7692,0;2.3645,-.8119,0;-2.7126,-1.7481,0;-3.6638,-1.4394,0;-3.3425,-2.0693,0;4.0296,-.2734,0;3.7219,.6781,0;1.7448,5.486,0;2.487,4.8158,0;-3.0466,.4629,0;1.8168,4.0736,0;-2.404,-.7969,0;-2.738,1.4141,0;-1.7868,1.1055,0;-.0759,2.0774,0;.2866,3.7711,0;2.6322,6.3688,0;-4.2022,-.6687,0;-2.108,1.7354,0;

Duplicates CHEMBL5192765_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.sdf

Formula	C₁₅H₂₂N₆O₆
MW	382.38
InChIKey	LWSKBIOOWYDZLY-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.45
logP	-1.22112
PSA	209.24
MR	88.8779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.08573
PM7_Total_Energy_ev	-5024.09687
PM7_Electronic_Energy_ev	-41109.89407
PM7_Dipole_Debye	31.48548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.564
PM7_LUMO_Energy_ev	-2.212
PM7_COSMO_Area_square_ang	364.91
PM7_COSMO_Volue_cubic_ang	439.16
PM7_Electron_Affinity_ev	2.212
PM7_Ionization_Energy_ev	7.564
PM7_Energy_Gap_ev	5.352
PM7_Global_Hardness_ev	2.676
PM7_Global_Softness_ev	0.37369207772795215
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.669
PM7_Electrophilicity_ev	4.464227204783259
OPENEYE_Name	(2~{S})-2-[[1-[5-[(1~{S},2~{R})-1-azaniumyl-2-hydroxy-propyl]-1,3,4-oxadiazol-2-yl]-3-(cyanomethyl)cyclobutyl]carbamoylamino]-3-hydroxy-propanoate
SMILES	C(#N)CC1CC(C1)(c2nnc(o2)C(C(C)O)[NH3+])NC(=O)NC(C(=O)[O-])CO
Canonical_SMILES	OC[C@@H](C(=O)O)NC(=O)N[C@@]1(C[C@H](C1)CC#N)c1nnc(o1)[C@H]([C@H](O)C)[NH3+]
InChI	1/C15H22N6O6/c1-7(23)10(17)11-20-21-13(27-11)15(4-8(5-15)2-3-16)19-14(26)18-9(6-22)12(24)25/h7-10,22-23H,2,4-6,17H2,1H3,(H,24,25)(H2,18,19,26)/f/h17-19H
InChI_3D	1S/C15H22N6O6/c1-7(23)10(17)11-20-21-13(27-11)15(4-8(5-15)2-3-16)19-14(26)18-9(6-22)12(24)25/h7-10,22-23H,2,4-6,17H2,1H3,(H,24,25)(H2,18,19,26)/p+1/t7-,8-,9+,10+,15-/m1/s1
AuxInfo	1/1/N:10,11,1,6,7,12,15,8,14,13,3,4,2,5,9,16,19,21,20,18,17,26,27,22,25,23,24/E:(4,5)(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNN+NNOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s6s7;;s1s8;;s3;s4s12;s10s13;t1;d2;d3s17;s13;s5s9;s5s14;d4;d5;s2s3;s4;s12;s15;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s20;s21;s26;s27;s19;/rC:4.8273,.51,0;;-1.6198,0,0;.7035,5.0789,0;1.0832,2.715,0;1.2592,-.6438,0;1.903,.6154,0;2.2107,-.3361,0;.9515,.3077,0;-3.1882,-1.5937,0;3.8758,.2023,0;2.1159,5.1509,0;-2.571,.3086,0;1.4457,4.4087,0;-2.8796,-.6426,0;5.7787,.8177,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.2624,1.2598,0;.413,1.9728,0;.7755,3.6665,0;-.248,4.7712,0;2.0611,2.5057,0;-.8125,.5908,0;.9128,6.0567,0;2.786,5.8931,0;-3.8308,-.3339,0;1.413,-1.1195,0;.7834,-.7976,0;1.7491,1.0911,0;2.3787,.7692,0;2.3645,-.8119,0;-2.7126,-1.7481,0;-3.6638,-1.4394,0;-3.3425,-2.0693,0;4.0296,-.2734,0;3.7219,.6781,0;1.7448,5.486,0;2.487,4.8158,0;-3.0466,.4629,0;1.8168,4.0736,0;-2.404,-.7969,0;-2.738,1.4141,0;-1.7868,1.1055,0;-.0759,2.0774,0;.2866,3.7711,0;2.6322,6.3688,0;-4.2022,-.6687,0;-2.108,1.7354,0;
Duplicates	CHEMBL5192765_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192765_s0_p7.sdf