CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32963_s0_p7 (10439)

Formula C₉H₁₆N₄O₄

MW 244.25

InChIKey MPNWPLYZGCKKFY-KLCQEFOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP -0.751

PSA 141.91

MR 63.2701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.8463

PM7_Total_Energy_ev -3246.49069

PM7_Electronic_Energy_ev -21978.42419

PM7_Dipole_Debye 4.29933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 236.63

PM7_COSMO_Volue_cubic_ang 274.02

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.6906550910316924

OPENEYE_Name (2~{R},3~{R})-5-[[amino(azaniumylidene)methyl]amino]-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate

SMILES C1(=O)CCN1C(C(=O)[O-])C(CCNC(=[NH2+])N)O

Canonical_SMILES NC(=[NH2])NCC[C@H]([C@H](C(=O)O)N1CCC1=O)O

InChI 1/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/f/h12H,10-11H2

InChI_3D 1S/C9H17N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,12,14H,1-4,10-11H2,(H,16,17)/t5-,7-/m1/s1

AuxInfo 1/1/N:6,4,7,5,9,1,8,2,3,10,12,13,11,17,14,15,16/E:(10,11)(16,17)/F:m/E:m/rA:33cCCCCCCCCCN+NNNOOO-OHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s2;s6s8;d3;s1s5s8;s3;s3s7;d1;d2;s2;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s17;s10;/rC:.0051,.9999,0;1.5452,2.9366,0;6.0299,-.363,0;;.9999,-.0051,0;3.6557,.8045,0;4.3592,.0938,0;2.2487,2.2259,0;2.9522,1.5152,0;6.2937,.6016,0;1.005,.9948,0;6.7334,-1.0737,0;5.0627,-.6169,0;-.6984,1.7106,0;.578,2.6827,0;1.809,3.9012,0;3.6629,2.2187,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;3.3004,.4528,0;4.0111,1.1562,0;4.7146,.4455,0;4.0039,-.2579,0;2.6041,2.5777,0;2.5969,1.1635,0;5.9419,.9569,0;7.217,-.9468,0;6.6015,-1.556,0;4.9308,-1.0992,0;4.1452,2.0868,0;6.7773,.7285,0;

Duplicates ChEBI32963_s0_p7;ChEBI58647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.sdf

Formula	C₉H₁₆N₄O₄
MW	244.25
InChIKey	MPNWPLYZGCKKFY-KLCQEFOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	-0.751
PSA	141.91
MR	63.2701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.8463
PM7_Total_Energy_ev	-3246.49069
PM7_Electronic_Energy_ev	-21978.42419
PM7_Dipole_Debye	4.29933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	236.63
PM7_COSMO_Volue_cubic_ang	274.02
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.6906550910316924
OPENEYE_Name	(2~{R},3~{R})-5-[[amino(azaniumylidene)methyl]amino]-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate
SMILES	C1(=O)CCN1C(C(=O)[O-])C(CCNC(=[NH2+])N)O
Canonical_SMILES	NC(=[NH2])NCC[C@H]([C@H](C(=O)O)N1CCC1=O)O
InChI	1/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/f/h12H,10-11H2
InChI_3D	1S/C9H17N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,12,14H,1-4,10-11H2,(H,16,17)/t5-,7-/m1/s1
AuxInfo	1/1/N:6,4,7,5,9,1,8,2,3,10,12,13,11,17,14,15,16/E:(10,11)(16,17)/F:m/E:m/rA:33cCCCCCCCCCN+NNNOOO-OHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s2;s6s8;d3;s1s5s8;s3;s3s7;d1;d2;s2;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s17;s10;/rC:.0051,.9999,0;1.5452,2.9366,0;6.0299,-.363,0;;.9999,-.0051,0;3.6557,.8045,0;4.3592,.0938,0;2.2487,2.2259,0;2.9522,1.5152,0;6.2937,.6016,0;1.005,.9948,0;6.7334,-1.0737,0;5.0627,-.6169,0;-.6984,1.7106,0;.578,2.6827,0;1.809,3.9012,0;3.6629,2.2187,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;3.3004,.4528,0;4.0111,1.1562,0;4.7146,.4455,0;4.0039,-.2579,0;2.6041,2.5777,0;2.5969,1.1635,0;5.9419,.9569,0;7.217,-.9468,0;6.6015,-1.556,0;4.9308,-1.0992,0;4.1452,2.0868,0;6.7773,.7285,0;
Duplicates	ChEBI32963_s0_p7;ChEBI58647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32963_s0_p7.sdf