CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07219 (6615)

Formula C₂₅H₃₅N₃O₆

MW 473.57

InChIKey OMQNYWZURFTFHE-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.265

PSA 117.34

MR 129.09

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.6972

PM7_Total_Energy_ev -5873.45158

PM7_Electronic_Energy_ev -54110.46168

PM7_Dipole_Debye 6.07671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 505.7

PM7_COSMO_Volue_cubic_ang 599

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 2.5397045454545455

OPENEYE_Name benzyl (2~{S})-1-[(2~{S},3~{S})-3-methyl-2-[[(2~{S},3~{S})-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)COC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C3C(O3)C(=O)NCCC

Canonical_SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](CC)C

InChI 1/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:17,18,19,21,22,1,2,3,11,4,5,12,23,13,20,25,6,16,24,14,15,7,8,10,9,27,28,26,29,30,32,31,34,33/E:(7,8)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7;s8s14;s9s12;;;;s6;s17;s18;s21;s10;s19s22s24;s10s13s16;s7s23;s8s24;d7;d8;d9;d10;s14s15;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/rC:4.8157,-1.659,0;3.8157,-1.6609,0;5.3192,-.795,0;3.314,-.7898,0;4.8175,.0761,0;3.8124,.0831,0;1.3002,7.3755,0;-.3713,5.5233,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;.3002,7.3751,0;.1274,6.3901,0;1.3133,.9518,0;4.7998,8.2431,0;-2.969,5.2873,0;-1.7341,3.4232,0;3.3133,.9497,0;3.7998,8.2426,0;-2.1022,4.7886,0;2.7998,8.2422,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;1.7998,8.2417,0;.13,4.6581,0;1.8006,6.5097,0;-1.3713,5.5218,0;1.3151,2.6838,0;1.3634,3.7939,0;-.6413,7.0327,0;2.8142,1.8162,0;5.0653,-2.0923,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;.2134,7.8675,0;.5974,6.2196,0;1.7697,.7476,0;4.7996,8.7431,0;4.8001,7.7431,0;5.2998,8.2433,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;2.88,.7001,0;3.7466,1.1992,0;3.8001,7.7426,0;3.7996,8.7426,0;-1.8529,5.222,0;-2.3516,4.3552,0;2.8001,7.7422,0;2.7996,8.7422,0;-.618,3.3579,0;-.9861,4.7233,0;1.5496,8.6747,0;.63,4.6588,0;

Duplicates DB07219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.sdf

Formula	C₂₅H₃₅N₃O₆
MW	473.57
InChIKey	OMQNYWZURFTFHE-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.265
PSA	117.34
MR	129.09
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.6972
PM7_Total_Energy_ev	-5873.45158
PM7_Electronic_Energy_ev	-54110.46168
PM7_Dipole_Debye	6.07671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	505.7
PM7_COSMO_Volue_cubic_ang	599
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	2.5397045454545455
OPENEYE_Name	benzyl (2~{S})-1-[(2~{S},3~{S})-3-methyl-2-[[(2~{S},3~{S})-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C3C(O3)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](CC)C
InChI	1/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:17,18,19,21,22,1,2,3,11,4,5,12,23,13,20,25,6,16,24,14,15,7,8,10,9,27,28,26,29,30,32,31,34,33/E:(7,8)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7;s8s14;s9s12;;;;s6;s17;s18;s21;s10;s19s22s24;s10s13s16;s7s23;s8s24;d7;d8;d9;d10;s14s15;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/rC:4.8157,-1.659,0;3.8157,-1.6609,0;5.3192,-.795,0;3.314,-.7898,0;4.8175,.0761,0;3.8124,.0831,0;1.3002,7.3755,0;-.3713,5.5233,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;.3002,7.3751,0;.1274,6.3901,0;1.3133,.9518,0;4.7998,8.2431,0;-2.969,5.2873,0;-1.7341,3.4232,0;3.3133,.9497,0;3.7998,8.2426,0;-2.1022,4.7886,0;2.7998,8.2422,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;1.7998,8.2417,0;.13,4.6581,0;1.8006,6.5097,0;-1.3713,5.5218,0;1.3151,2.6838,0;1.3634,3.7939,0;-.6413,7.0327,0;2.8142,1.8162,0;5.0653,-2.0923,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;.2134,7.8675,0;.5974,6.2196,0;1.7697,.7476,0;4.7996,8.7431,0;4.8001,7.7431,0;5.2998,8.2433,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;2.88,.7001,0;3.7466,1.1992,0;3.8001,7.7426,0;3.7996,8.7426,0;-1.8529,5.222,0;-2.3516,4.3552,0;2.8001,7.7422,0;2.7996,8.7422,0;-.618,3.3579,0;-.9861,4.7233,0;1.5496,8.6747,0;.63,4.6588,0;
Duplicates	DB07219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07219.sdf