CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107589 (8100)

Formula C₁₉H₂₆N₄O₅

MW 390.44

InChIKey DHRVRZIBGLXCFX-QXYMKYIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.1072

PSA 141.83

MR 104.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.62852

PM7_Total_Energy_ev -4907.81052

PM7_Electronic_Energy_ev -43154.4321

PM7_Dipole_Debye 4.74442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 367.93

PM7_COSMO_Volue_cubic_ang 473.3

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.361547350041085

OPENEYE_Name (2~{S})-1-[(2~{S})-2-acetamido-3-hydroxy-propanoyl]-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C

Canonical_SMILES OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)C

InChI 1/C19H26N4O5/c1-12(25)21-15(11-24)19(28)23-9-5-8-16(23)18(27)22-14(17(20)26)10-13-6-3-2-4-7-13/h2-4,6-7,14-16,24H,5,8-11H2,1H3,(H2,20,26)(H,21,25)(H,22,27)/f/h21-22H,20H2

InChI_3D 1S/C19H26N4O5/c1-12(25)21-15(11-24)19(28)23-9-5-8-16(23)18(27)22-14(17(20)26)10-13-6-3-2-4-7-13/h2-4,6-7,14-16,24H,5,8-11H2,1H3,(H2,20,26)(H,21,25)(H,22,27)/t14-,15-,16-/m0/s1

AuxInfo 1/1/N:15,1,2,3,11,4,5,12,13,16,17,9,6,19,18,14,10,7,8,21,23,22,20,28,26,27,24,25/E:(3,4)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s9;s6;;s8s17;s10s16;s8s13s14;s10;s7s19;s9s18;d7;d8;d9;d10;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s23;s28;/rC:3.2057,5.8075,0;2.394,5.2234,0;4.1198,5.4018,0;2.4973,4.2235,0;4.2231,4.4019,0;3.4124,3.8077,0;2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;4.6127,1.9211,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;3.5152,2.813,0;.1312,3.9081,0;-.3675,3.0413,0;3.618,1.8183,0;.5008,1.5426,0;5.1991,1.1111,0;3.7208,.8236,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;5.021,2.8339,0;.6298,4.7749,0;3.1543,6.3048,0;1.9379,5.4282,0;4.5244,5.6956,0;2.0914,3.9316,0;4.6801,4.1991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.2157,3.1039,0;-2.717,3.9707,0;-3.3997,3.7866,0;3.0179,2.7616,0;4.0126,2.8644,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;-1.2351,4.0399,0;.3792,5.2075,0;

Duplicates CHEMBL107589

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.sdf

Formula	C₁₉H₂₆N₄O₅
MW	390.44
InChIKey	DHRVRZIBGLXCFX-QXYMKYIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.1072
PSA	141.83
MR	104.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.62852
PM7_Total_Energy_ev	-4907.81052
PM7_Electronic_Energy_ev	-43154.4321
PM7_Dipole_Debye	4.74442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	367.93
PM7_COSMO_Volue_cubic_ang	473.3
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.361547350041085
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-acetamido-3-hydroxy-propanoyl]-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)C
InChI	1/C19H26N4O5/c1-12(25)21-15(11-24)19(28)23-9-5-8-16(23)18(27)22-14(17(20)26)10-13-6-3-2-4-7-13/h2-4,6-7,14-16,24H,5,8-11H2,1H3,(H2,20,26)(H,21,25)(H,22,27)/f/h21-22H,20H2
InChI_3D	1S/C19H26N4O5/c1-12(25)21-15(11-24)19(28)23-9-5-8-16(23)18(27)22-14(17(20)26)10-13-6-3-2-4-7-13/h2-4,6-7,14-16,24H,5,8-11H2,1H3,(H2,20,26)(H,21,25)(H,22,27)/t14-,15-,16-/m0/s1
AuxInfo	1/1/N:15,1,2,3,11,4,5,12,13,16,17,9,6,19,18,14,10,7,8,21,23,22,20,28,26,27,24,25/E:(3,4)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s9;s6;;s8s17;s10s16;s8s13s14;s10;s7s19;s9s18;d7;d8;d9;d10;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s23;s28;/rC:3.2057,5.8075,0;2.394,5.2234,0;4.1198,5.4018,0;2.4973,4.2235,0;4.2231,4.4019,0;3.4124,3.8077,0;2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;4.6127,1.9211,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;3.5152,2.813,0;.1312,3.9081,0;-.3675,3.0413,0;3.618,1.8183,0;.5008,1.5426,0;5.1991,1.1111,0;3.7208,.8236,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;5.021,2.8339,0;.6298,4.7749,0;3.1543,6.3048,0;1.9379,5.4282,0;4.5244,5.6956,0;2.0914,3.9316,0;4.6801,4.1991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.2157,3.1039,0;-2.717,3.9707,0;-3.3997,3.7866,0;3.0179,2.7616,0;4.0126,2.8644,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;-1.2351,4.0399,0;.3792,5.2075,0;
Duplicates	CHEMBL107589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107589.sdf