CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13616_s0_p0 (11390)

Formula C₂₂H₃₁N₅O₄

MW 429.52

InChIKey DKWNMCUOEDMMIN-GAHGPVGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP 2.3306

PSA 148.61

MR 120.328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.38428

PM7_Total_Energy_ev -5233.05521

PM7_Electronic_Energy_ev -49212.41841

PM7_Dipole_Debye 4.45168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 410.31

PM7_COSMO_Volue_cubic_ang 535.15

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.6934067055393585

OPENEYE_Name 2-[[(1~{R})-2-[(2~{S})-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]acetic acid

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)O

Canonical_SMILES OC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1

InChI 1/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/f/h23,26,28H,24H2

InChI_3D 1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,30,31,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(28,29)/F:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;s6;s10;s9s19;w7;s9s17s18;s7;s8s20;s21s22;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;s27;s31;/rC:-.0255,-3.4745,0;1.4726,-4.3496,0;.4815,-2.6065,0;1.9796,-3.4817,0;.4726,-4.3416,0;1.4866,-2.6057,0;-.0318,-5.2051,0;1.9999,-.0102,0;2.2487,2.2259,0;-.3794,4.3607,0;4.8458,5.2807,0;3.8501,5.3738,0;5.2682,4.3742,0;3.271,4.5522,0;4.6891,3.5526,0;;.0051,.9999,0;.9999,-.0051,0;3.6875,3.6374,0;1.9911,-1.7422,0;.3241,3.65,0;1.9948,3.1931,0;-1.0318,-5.2,0;1.005,.9948,0;.4637,-6.0736,0;2.4955,-.8788,0;1.0276,2.9393,0;2.5043,.8533,0;3.2133,1.9622,0;-.1156,5.3253,0;-1.3466,4.1068,0;-.5255,-3.4726,0;1.7197,-4.7842,0;.2324,-2.1729,0;2.4796,-3.4857,0;5.329,5.409,0;4.8042,5.7789,0;3.9819,5.8561,0;3.3978,5.587,0;5.621,4.0199,0;5.6781,4.6605,0;2.9192,4.9076,0;2.8594,4.2683,0;4.56,3.0695,0;5.142,3.3408,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.7305,3.1393,0;1.5593,-1.49,0;2.4228,-1.9944,0;.6795,4.0017,0;-.0312,3.2982,0;1.8679,3.6768,0;-1.284,-5.6317,0;.9637,-6.0762,0;.2115,-6.5054,0;2.9955,-.8813,0;.8957,2.457,0;-1.6984,4.4621,0;

Duplicates DB13616_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.sdf

Formula	C₂₂H₃₁N₅O₄
MW	429.52
InChIKey	DKWNMCUOEDMMIN-GAHGPVGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	2.3306
PSA	148.61
MR	120.328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.38428
PM7_Total_Energy_ev	-5233.05521
PM7_Electronic_Energy_ev	-49212.41841
PM7_Dipole_Debye	4.45168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	410.31
PM7_COSMO_Volue_cubic_ang	535.15
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.6934067055393585
OPENEYE_Name	2-[[(1~{R})-2-[(2~{S})-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]acetic acid
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)O
Canonical_SMILES	OC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1
InChI	1/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/f/h23,26,28H,24H2
InChI_3D	1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,30,31,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(28,29)/F:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;s6;s10;s9s19;w7;s9s17s18;s7;s8s20;s21s22;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;s27;s31;/rC:-.0255,-3.4745,0;1.4726,-4.3496,0;.4815,-2.6065,0;1.9796,-3.4817,0;.4726,-4.3416,0;1.4866,-2.6057,0;-.0318,-5.2051,0;1.9999,-.0102,0;2.2487,2.2259,0;-.3794,4.3607,0;4.8458,5.2807,0;3.8501,5.3738,0;5.2682,4.3742,0;3.271,4.5522,0;4.6891,3.5526,0;;.0051,.9999,0;.9999,-.0051,0;3.6875,3.6374,0;1.9911,-1.7422,0;.3241,3.65,0;1.9948,3.1931,0;-1.0318,-5.2,0;1.005,.9948,0;.4637,-6.0736,0;2.4955,-.8788,0;1.0276,2.9393,0;2.5043,.8533,0;3.2133,1.9622,0;-.1156,5.3253,0;-1.3466,4.1068,0;-.5255,-3.4726,0;1.7197,-4.7842,0;.2324,-2.1729,0;2.4796,-3.4857,0;5.329,5.409,0;4.8042,5.7789,0;3.9819,5.8561,0;3.3978,5.587,0;5.621,4.0199,0;5.6781,4.6605,0;2.9192,4.9076,0;2.8594,4.2683,0;4.56,3.0695,0;5.142,3.3408,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.7305,3.1393,0;1.5593,-1.49,0;2.4228,-1.9944,0;.6795,4.0017,0;-.0312,3.2982,0;1.8679,3.6768,0;-1.284,-5.6317,0;.9637,-6.0762,0;.2115,-6.5054,0;2.9955,-.8813,0;.8957,2.457,0;-1.6984,4.4621,0;
Duplicates	DB13616_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p0.sdf