CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09421 (8994)

Formula C₁₆H₂₂N₆O₄

MW 362.39

InChIKey XNSAINXGIQZQOO-DUXAZCAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -0.4502

PSA 150.28

MR 96.8465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.75178

PM7_Total_Energy_ev -4561.8049

PM7_Electronic_Energy_ev -36728.88266

PM7_Dipole_Debye 9.7765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 423.92

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 2.0125073438146464

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide

SMILES c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3

Canonical_SMILES O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1

InChI 1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/f/h19-21H,17H2

InChI_3D 1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:10,11,9,8,12,15,1,2,3,14,16,13,4,5,6,7,21,17,18,19,22,20,23,24,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s4;s8;;s10;s10;s5s11;s6s9;s3;s7s15;s1d2;s2s3;s4s14;s7s12s13;s5;s6s16;d4;d5;d6;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s19;s21;s21;s22;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.344,5.4189,0;-4.2744,-2.2181,0;-2.5696,3.2633,0;-2.5175,.618,0;-2.4313,5.8274,0;-1.7617,5.0827,0;-5.1084,.5807,0;-4.9013,-.3991,0;-4.2405,1.0774,0;-3.9056,-.5074,0;-2.261,4.2144,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.2435,4.4236,0;-3.4956,.4097,0;-3.5331,-2.8893,0;-1.9002,2.5204,0;-4.2095,5.9199,0;-5.2263,-2.5244,0;-3.5477,3.055,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.0269,6.1214,0;-2.6818,6.2601,0;-1.3569,4.7892,0;-1.4272,5.4543,0;-5.5842,.4272,0;-5.3104,1.0381,0;-4.9027,-.8991,0;-5.3986,-.4504,0;-4.5337,1.4824,0;-3.8691,1.4121,0;-3.4304,-.6629,0;-1.804,4.0116,0;-1.1034,1.7361,0;-1.412,.785,0;-2.6844,1.7235,0;.4999,2.0426,0;-3.6159,4.0898,0;-3.6385,-3.3781,0;-3.0572,-2.7362,0;-1.4112,2.6245,0;

Duplicates DB09421

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.sdf

Formula	C₁₆H₂₂N₆O₄
MW	362.39
InChIKey	XNSAINXGIQZQOO-DUXAZCAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-0.4502
PSA	150.28
MR	96.8465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.75178
PM7_Total_Energy_ev	-4561.8049
PM7_Electronic_Energy_ev	-36728.88266
PM7_Dipole_Debye	9.7765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	423.92
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	2.0125073438146464
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
SMILES	c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3
Canonical_SMILES	O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1
InChI	1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/f/h19-21H,17H2
InChI_3D	1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:10,11,9,8,12,15,1,2,3,14,16,13,4,5,6,7,21,17,18,19,22,20,23,24,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s4;s8;;s10;s10;s5s11;s6s9;s3;s7s15;s1d2;s2s3;s4s14;s7s12s13;s5;s6s16;d4;d5;d6;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s19;s21;s21;s22;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.344,5.4189,0;-4.2744,-2.2181,0;-2.5696,3.2633,0;-2.5175,.618,0;-2.4313,5.8274,0;-1.7617,5.0827,0;-5.1084,.5807,0;-4.9013,-.3991,0;-4.2405,1.0774,0;-3.9056,-.5074,0;-2.261,4.2144,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.2435,4.4236,0;-3.4956,.4097,0;-3.5331,-2.8893,0;-1.9002,2.5204,0;-4.2095,5.9199,0;-5.2263,-2.5244,0;-3.5477,3.055,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.0269,6.1214,0;-2.6818,6.2601,0;-1.3569,4.7892,0;-1.4272,5.4543,0;-5.5842,.4272,0;-5.3104,1.0381,0;-4.9027,-.8991,0;-5.3986,-.4504,0;-4.5337,1.4824,0;-3.8691,1.4121,0;-3.4304,-.6629,0;-1.804,4.0116,0;-1.1034,1.7361,0;-1.412,.785,0;-2.6844,1.7235,0;.4999,2.0426,0;-3.6159,4.0898,0;-3.6385,-3.3781,0;-3.0572,-2.7362,0;-1.4112,2.6245,0;
Duplicates	DB09421
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09421.sdf