CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07223 (6618)

Formula C₁₉H₃₁N₃O₆

MW 397.47

InChIKey XGWSRLSPWIEMLQ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

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 0.26

logP 0.6946

PSA 117.34

MR 104.603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.05722

PM7_Total_Energy_ev -5082.77622

PM7_Electronic_Energy_ev -43323.21853

PM7_Dipole_Debye 6.28042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 0.567

PM7_COSMO_Area_square_ang 425.51

PM7_COSMO_Volue_cubic_ang 503.79

PM7_Electron_Affinity_ev -0.567

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 10.322

PM7_Global_Hardness_ev 5.161

PM7_Global_Softness_ev 0.1937608990505716

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.29025

PM7_Electrophilicity_ev 2.0446459988374346

OPENEYE_Name methyl (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 C(=O)(C1C(O1)C(=O)NC(C(=O)N2CCCC2C(=O)OC)C(C)CC)NCCC

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

InChI 1/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/f/h20-21H

InChI_3D 1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,5,6,17,7,19,10,18,8,9,1,2,4,3,21,22,20,23,24,26,25,28,27/F:m/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s2s8;s3s6;;;;;s11;s12;s15;s4;s13s16s18;s4s7s10;s1s17;s2s18;d1;d2;d3;d4;s8s9;s3s14;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;/rC: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;.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;3.5628,.5164,0;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 DB07223

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.sdf

Formula	C₁₉H₃₁N₃O₆
MW	397.47
InChIKey	XGWSRLSPWIEMLQ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
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	0.26
logP	0.6946
PSA	117.34
MR	104.603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.05722
PM7_Total_Energy_ev	-5082.77622
PM7_Electronic_Energy_ev	-43323.21853
PM7_Dipole_Debye	6.28042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	0.567
PM7_COSMO_Area_square_ang	425.51
PM7_COSMO_Volue_cubic_ang	503.79
PM7_Electron_Affinity_ev	-0.567
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	10.322
PM7_Global_Hardness_ev	5.161
PM7_Global_Softness_ev	0.1937608990505716
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.29025
PM7_Electrophilicity_ev	2.0446459988374346
OPENEYE_Name	methyl (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	C(=O)(C1C(O1)C(=O)NC(C(=O)N2CCCC2C(=O)OC)C(C)CC)NCCC
Canonical_SMILES	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](CC)C
InChI	1/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/f/h20-21H
InChI_3D	1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,5,6,17,7,19,10,18,8,9,1,2,4,3,21,22,20,23,24,26,25,28,27/F:m/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s2s8;s3s6;;;;;s11;s12;s15;s4;s13s16s18;s4s7s10;s1s17;s2s18;d1;d2;d3;d4;s8s9;s3s14;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;/rC: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;.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;3.5628,.5164,0;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	DB07223
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07223.sdf