CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04898_p0 (5254)

Formula C₂₄H₃₅N₅O₅

MW 473.57

InChIKey ZXIBCJHYVWYIKI-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.5198

PSA 146.35

MR 130.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.01575

PM7_Total_Energy_ev -5827.02239

PM7_Electronic_Energy_ev -57299.61692

PM7_Dipole_Debye 2.5218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 450.8

PM7_COSMO_Volue_cubic_ang 600.71

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.4388603383237064

OPENEYE_Name ethyl 2-[[(1~{R})-1-cyclohexyl-2-[(2~{S})-2-[[4-[(~{Z})-~{N}'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate

SMILES c1cc(ccc1C(=NO)N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)OCC

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

InChI 1/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/f/h27H,25H2

InChI_3D 1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

AuxInfo 1/1/N:20,23,11,12,13,14,15,3,4,1,2,16,17,21,22,6,19,5,18,10,24,7,8,9,27,29,28,25,26,32,30,31,33,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;;s6;s10;s20;s9s19;w7;s9s17s18;s7;s8s21;s22s24;d8;d9;d10;s25;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s29;s33;/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;3.4896,5.3762,0;-.0927,6.0441,0;-.1858,5.0484,0;.8138,6.4665,0;.6358,4.4693,0;1.6354,5.8874,0;;.0051,.9999,0;.9999,-.0051,0;1.5505,4.8858,0;5.8638,4.2087,0;1.9911,-1.7422,0;3.2258,4.4116,0;5.1603,4.9194,0;1.9948,3.1931,0;-1.0318,-5.2,0;1.005,.9948,0;.4637,-6.0736,0;2.4955,-.8788,0;2.9621,3.447,0;2.5043,.8533,0;3.2133,1.9622,0;2.7861,6.0869,0;-1.5362,-6.0634,0;4.4568,5.6301,0;-.5255,-3.4726,0;1.7197,-4.7842,0;.2324,-2.1729,0;2.4796,-3.4857,0;-.221,6.5273,0;-.5909,6.0025,0;-.6681,5.1802,0;-.399,4.5961,0;1.1681,6.8193,0;.5275,6.8764,0;.2804,4.1175,0;.9197,4.0577,0;2.1184,5.7583,0;1.8472,6.3403,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.0487,4.9288,0;6.2191,4.5604,0;5.5084,3.857,0;6.2155,3.8533,0;1.5593,-1.49,0;2.4228,-1.9944,0;2.7435,4.5435,0;3.7081,4.2798,0;4.8049,4.5677,0;5.5156,5.2711,0;1.5112,3.0662,0;.9637,-6.0762,0;.2115,-6.5054,0;2.9955,-.8813,0;3.3138,3.0917,0;-2.0362,-6.0609,0;

Duplicates DB04898_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.sdf

Formula	C₂₄H₃₅N₅O₅
MW	473.57
InChIKey	ZXIBCJHYVWYIKI-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.5198
PSA	146.35
MR	130.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.01575
PM7_Total_Energy_ev	-5827.02239
PM7_Electronic_Energy_ev	-57299.61692
PM7_Dipole_Debye	2.5218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	450.8
PM7_COSMO_Volue_cubic_ang	600.71
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.4388603383237064
OPENEYE_Name	ethyl 2-[[(1~{R})-1-cyclohexyl-2-[(2~{S})-2-[[4-[(~{Z})-~{N}'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate
SMILES	c1cc(ccc1C(=NO)N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)/C(=N/O)/N)C1CCCCC1
InChI	1/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/f/h27H,25H2
InChI_3D	1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
AuxInfo	1/1/N:20,23,11,12,13,14,15,3,4,1,2,16,17,21,22,6,19,5,18,10,24,7,8,9,27,29,28,25,26,32,30,31,33,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;;s6;s10;s20;s9s19;w7;s9s17s18;s7;s8s21;s22s24;d8;d9;d10;s25;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s29;s33;/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;3.4896,5.3762,0;-.0927,6.0441,0;-.1858,5.0484,0;.8138,6.4665,0;.6358,4.4693,0;1.6354,5.8874,0;;.0051,.9999,0;.9999,-.0051,0;1.5505,4.8858,0;5.8638,4.2087,0;1.9911,-1.7422,0;3.2258,4.4116,0;5.1603,4.9194,0;1.9948,3.1931,0;-1.0318,-5.2,0;1.005,.9948,0;.4637,-6.0736,0;2.4955,-.8788,0;2.9621,3.447,0;2.5043,.8533,0;3.2133,1.9622,0;2.7861,6.0869,0;-1.5362,-6.0634,0;4.4568,5.6301,0;-.5255,-3.4726,0;1.7197,-4.7842,0;.2324,-2.1729,0;2.4796,-3.4857,0;-.221,6.5273,0;-.5909,6.0025,0;-.6681,5.1802,0;-.399,4.5961,0;1.1681,6.8193,0;.5275,6.8764,0;.2804,4.1175,0;.9197,4.0577,0;2.1184,5.7583,0;1.8472,6.3403,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.0487,4.9288,0;6.2191,4.5604,0;5.5084,3.857,0;6.2155,3.8533,0;1.5593,-1.49,0;2.4228,-1.9944,0;2.7435,4.5435,0;3.7081,4.2798,0;4.8049,4.5677,0;5.5156,5.2711,0;1.5112,3.0662,0;.9637,-6.0762,0;.2115,-6.5054,0;2.9955,-.8813,0;3.3138,3.0917,0;-2.0362,-6.0609,0;
Duplicates	DB04898_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p0.sdf