CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183942 (98687)

Formula C₁₅H₂₂N₄O₆

MW 354.36

InChIKey HYZBGWLLSXSYLX-BFQKTWAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP -0.5512

PSA 158.9

MR 91.5996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.4126

PM7_Total_Energy_ev -4658.32247

PM7_Electronic_Energy_ev -35653.20873

PM7_Dipole_Debye 1.67352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 358.45

PM7_COSMO_Volue_cubic_ang 409.7

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 2.409950992555831

OPENEYE_Name (4~{S})-5-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid

SMILES C1(=O)CCC(N1)C(=O)NC(C(=O)N2CCCC2C(=O)N)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]1CCC(=O)N1

InChI 1/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/f/h17-18,21H,16H2

InChI_3D 1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9-,10-/m0/s1

AuxInfo 1/1/N:8,9,7,14,6,13,10,12,15,11,1,5,2,3,4,18,16,19,17,20,24,25,21,22,23/E:(21,22)/F:8,9,7,14,6,13,10,12,15,11,1,5,2,3,4,18,16,19,17,20,25,24,21,22,23/rA:47cCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s8;s8;s2s9;s3s7;s5;s13;s4s14;s1s12;s4s10s11;s2;s3s15;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s19;s25;/rC:-.3065,.9518,0;4.7503,6.7499,0;1.8142,1.8173,0;3.8161,3.5472,0;5.9116,1.179,0;;1.0015,0,0;2.1115,5.4987,0;2.9786,5.9999,0;2.3224,4.5213,0;3.7248,5.3319,0;1.3133,.9518,0;5.0461,1.6799,0;4.1806,2.1808,0;3.3151,2.6817,0;.5008,1.5426,0;3.317,4.4138,0;5.7451,6.6476,0;2.8142,1.8162,0;-1.2577,1.2604,0;4.3416,7.6625,0;1.3151,2.6838,0;4.8161,3.5461,0;5.9106,.179,0;6.7782,1.678,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.9075,5.9552,0;1.6363,5.3432,0;3.3494,6.3352,0;2.6842,6.404,0;1.8252,4.4685,0;2.3219,4.0213,0;4.1582,5.0825,0;1.7697,.7476,0;4.7957,1.2471,0;5.2966,2.1126,0;3.9302,1.7481,0;4.4311,2.6135,0;2.8824,2.9322,0;.5,2.0426,0;6.0381,7.0527,0;5.9494,6.1912,0;3.0638,1.3829,0;7.2109,1.4276,0;

Duplicates ChEBI183942

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.sdf

Formula	C₁₅H₂₂N₄O₆
MW	354.36
InChIKey	HYZBGWLLSXSYLX-BFQKTWAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	-0.5512
PSA	158.9
MR	91.5996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.4126
PM7_Total_Energy_ev	-4658.32247
PM7_Electronic_Energy_ev	-35653.20873
PM7_Dipole_Debye	1.67352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	358.45
PM7_COSMO_Volue_cubic_ang	409.7
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	2.409950992555831
OPENEYE_Name	(4~{S})-5-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES	C1(=O)CCC(N1)C(=O)NC(C(=O)N2CCCC2C(=O)N)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]1CCC(=O)N1
InChI	1/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/f/h17-18,21H,16H2
InChI_3D	1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9-,10-/m0/s1
AuxInfo	1/1/N:8,9,7,14,6,13,10,12,15,11,1,5,2,3,4,18,16,19,17,20,24,25,21,22,23/E:(21,22)/F:8,9,7,14,6,13,10,12,15,11,1,5,2,3,4,18,16,19,17,20,25,24,21,22,23/rA:47cCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s8;s8;s2s9;s3s7;s5;s13;s4s14;s1s12;s4s10s11;s2;s3s15;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s19;s25;/rC:-.3065,.9518,0;4.7503,6.7499,0;1.8142,1.8173,0;3.8161,3.5472,0;5.9116,1.179,0;;1.0015,0,0;2.1115,5.4987,0;2.9786,5.9999,0;2.3224,4.5213,0;3.7248,5.3319,0;1.3133,.9518,0;5.0461,1.6799,0;4.1806,2.1808,0;3.3151,2.6817,0;.5008,1.5426,0;3.317,4.4138,0;5.7451,6.6476,0;2.8142,1.8162,0;-1.2577,1.2604,0;4.3416,7.6625,0;1.3151,2.6838,0;4.8161,3.5461,0;5.9106,.179,0;6.7782,1.678,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.9075,5.9552,0;1.6363,5.3432,0;3.3494,6.3352,0;2.6842,6.404,0;1.8252,4.4685,0;2.3219,4.0213,0;4.1582,5.0825,0;1.7697,.7476,0;4.7957,1.2471,0;5.2966,2.1126,0;3.9302,1.7481,0;4.4311,2.6135,0;2.8824,2.9322,0;.5,2.0426,0;6.0381,7.0527,0;5.9494,6.1912,0;3.0638,1.3829,0;7.2109,1.4276,0;
Duplicates	ChEBI183942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183942.sdf