CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02475_s0_p7 (2748)

Formula C₉H₁₆N₄O₃

MW 228.25

InChIKey UYADDEKIZFRINK-KLCQEFOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP 0.2782

PSA 121.68

MR 62.1083

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.43518

PM7_Total_Energy_ev -2951.10228

PM7_Electronic_Energy_ev -19159.19491

PM7_Dipole_Debye 9.21392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 240.73

PM7_COSMO_Volue_cubic_ang 267.58

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.5308954567078974

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(2-oxoazetidin-1-yl)pentanoate

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

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

InChI 1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/f/h12H,10-11H2

InChI_3D 1S/C9H17N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6,12H,1-5,10-11H2,(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:6,7,4,8,5,9,1,2,3,10,12,13,11,14,15,16/E:(10,11)(15,16)/F:m/E:m/rA:32cCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s2s7;d3;s1s5s9;s3;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s10;/rC:.0051,.9999,0;2.4264,2.4018,0;-.8345,5.5057,0;;.9999,-.0051,0;.3087,3.1197,0;1.0122,2.409,0;-.3948,3.8304,0;1.7157,1.6983,0;-1.538,6.2164,0;1.005,.9948,0;.1327,5.7596,0;-1.0983,4.5411,0;-.6984,1.7106,0;3.391,2.138,0;2.1725,3.369,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;-.0466,2.768,0;.6641,3.4714,0;1.3676,2.7607,0;.6569,2.0572,0;-.7501,3.4787,0;-.0394,4.1821,0;2.0674,1.3429,0;-2.0216,6.0895,0;.2646,6.2419,0;.4845,5.4042,0;-1.5819,4.4142,0;-1.4061,6.6987,0;

Duplicates DB02475_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.sdf

Formula	C₉H₁₆N₄O₃
MW	228.25
InChIKey	UYADDEKIZFRINK-KLCQEFOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	0.2782
PSA	121.68
MR	62.1083
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.43518
PM7_Total_Energy_ev	-2951.10228
PM7_Electronic_Energy_ev	-19159.19491
PM7_Dipole_Debye	9.21392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	240.73
PM7_COSMO_Volue_cubic_ang	267.58
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.5308954567078974
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(2-oxoazetidin-1-yl)pentanoate
SMILES	C1(=O)CCN1C(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@H](N1CCC1=O)C(=O)O
InChI	1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/f/h12H,10-11H2
InChI_3D	1S/C9H17N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6,12H,1-5,10-11H2,(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:6,7,4,8,5,9,1,2,3,10,12,13,11,14,15,16/E:(10,11)(15,16)/F:m/E:m/rA:32cCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s2s7;d3;s1s5s9;s3;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s10;/rC:.0051,.9999,0;2.4264,2.4018,0;-.8345,5.5057,0;;.9999,-.0051,0;.3087,3.1197,0;1.0122,2.409,0;-.3948,3.8304,0;1.7157,1.6983,0;-1.538,6.2164,0;1.005,.9948,0;.1327,5.7596,0;-1.0983,4.5411,0;-.6984,1.7106,0;3.391,2.138,0;2.1725,3.369,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;-.0466,2.768,0;.6641,3.4714,0;1.3676,2.7607,0;.6569,2.0572,0;-.7501,3.4787,0;-.0394,4.1821,0;2.0674,1.3429,0;-2.0216,6.0895,0;.2646,6.2419,0;.4845,5.4042,0;-1.5819,4.4142,0;-1.4061,6.6987,0;
Duplicates	DB02475_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p7.sdf