CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107453 (7953)

Formula C₁₀H₁₇N₃O₄

MW 243.26

InChIKey ZAMBNSYQLICEOW-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -1.0112

PSA 112.73

MR 62.1519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.24188

PM7_Total_Energy_ev -3199.08464

PM7_Electronic_Energy_ev -21054.30622

PM7_Dipole_Debye 3.311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev 0.76

PM7_COSMO_Area_square_ang 262.11

PM7_COSMO_Volue_cubic_ang 289.78

PM7_Electron_Affinity_ev -0.76

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 1.849316447948291

OPENEYE_Name (2~{S})-1-[(2~{S})-2-acetamido-3-hydroxy-propanoyl]pyrrolidine-2-carboxamide

SMILES C(=O)(C1CCCN1C(=O)C(CO)NC(=O)C)N

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

InChI 1/C10H17N3O4/c1-6(15)12-7(5-14)10(17)13-4-2-3-8(13)9(11)16/h7-8,14H,2-5H2,1H3,(H2,11,16)(H,12,15)/f/h12H,11H2

InChI_3D 1S/C10H17N3O4/c1-6(15)12-7(5-14)10(17)13-4-2-3-8(13)9(11)16/h7-8,14H,2-5H2,1H3,(H2,11,16)(H,12,15)/t7-,8-/m0/s1

AuxInfo 1/1/N:8,4,5,6,9,3,10,7,1,2,12,13,11,17,16,14,15/F:m/rA:34cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s3;;s2s9;s2s6s7;s1;s3s10;d1;d2;d3;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;s17;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;.6298,4.7749,0;.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;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.6694,1.321,0;4.1772,.6194,0;-1.2351,4.0399,0;.3792,5.2075,0;

Duplicates CHEMBL107453

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.sdf

Formula	C₁₀H₁₇N₃O₄
MW	243.26
InChIKey	ZAMBNSYQLICEOW-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-1.0112
PSA	112.73
MR	62.1519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.24188
PM7_Total_Energy_ev	-3199.08464
PM7_Electronic_Energy_ev	-21054.30622
PM7_Dipole_Debye	3.311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	0.76
PM7_COSMO_Area_square_ang	262.11
PM7_COSMO_Volue_cubic_ang	289.78
PM7_Electron_Affinity_ev	-0.76
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	1.849316447948291
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-acetamido-3-hydroxy-propanoyl]pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CCCN1C(=O)C(CO)NC(=O)C)N
Canonical_SMILES	OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)C
InChI	1/C10H17N3O4/c1-6(15)12-7(5-14)10(17)13-4-2-3-8(13)9(11)16/h7-8,14H,2-5H2,1H3,(H2,11,16)(H,12,15)/f/h12H,11H2
InChI_3D	1S/C10H17N3O4/c1-6(15)12-7(5-14)10(17)13-4-2-3-8(13)9(11)16/h7-8,14H,2-5H2,1H3,(H2,11,16)(H,12,15)/t7-,8-/m0/s1
AuxInfo	1/1/N:8,4,5,6,9,3,10,7,1,2,12,13,11,17,16,14,15/F:m/rA:34cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s3;;s2s9;s2s6s7;s1;s3s10;d1;d2;d3;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;s17;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;.6298,4.7749,0;.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;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.6694,1.321,0;4.1772,.6194,0;-1.2351,4.0399,0;.3792,5.2075,0;
Duplicates	CHEMBL107453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107453.sdf