CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02475_s0_p0 (2747)

Formula C₉H₁₆N₄O₃

MW 228.25

InChIKey UYADDEKIZFRINK-CMILFLMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP 0.064

PSA 119.51

MR 61.1456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.74781

PM7_Total_Energy_ev -2951.32898

PM7_Electronic_Energy_ev -17796.94817

PM7_Dipole_Debye 5.04477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 263.64

PM7_COSMO_Volue_cubic_ang 276.91

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.1081030396285496

OPENEYE_Name (2~{S})-5-guanidino-2-(2-oxoazetidin-1-yl)pentanoic acid

SMILES C1(=O)CCN1C(C(=O)O)CCCNC(=N)N

Canonical_SMILES NC(=N)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/h10,12,15H,11H2

InChI_3D 1S/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)/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:6,7,4,8,5,9,1,2,3,10,12,13,11,14,16,15/rA:32cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s2s7;w3;s1s5s9;s3;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s16;/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;.1327,5.7596,0;1.005,.9948,0;-1.538,6.2164,0;-1.0983,4.5411,0;-.6984,1.7106,0;2.1725,3.369,0;3.391,2.138,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;.6641,3.4714,0;-.0466,2.768,0;.6569,2.0572,0;1.3676,2.7607,0;-.0394,4.1821,0;-.7501,3.4787,0;2.0674,1.3429,0;.4845,5.4042,0;-1.4061,6.6987,0;-2.0216,6.0895,0;-1.5819,4.4142,0;3.7464,2.4898,0;

Duplicates DB02475_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.sdf

Formula	C₉H₁₆N₄O₃
MW	228.25
InChIKey	UYADDEKIZFRINK-CMILFLMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	0.064
PSA	119.51
MR	61.1456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.74781
PM7_Total_Energy_ev	-2951.32898
PM7_Electronic_Energy_ev	-17796.94817
PM7_Dipole_Debye	5.04477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	263.64
PM7_COSMO_Volue_cubic_ang	276.91
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.1081030396285496
OPENEYE_Name	(2~{S})-5-guanidino-2-(2-oxoazetidin-1-yl)pentanoic acid
SMILES	C1(=O)CCN1C(C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)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/h10,12,15H,11H2
InChI_3D	1S/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)/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:6,7,4,8,5,9,1,2,3,10,12,13,11,14,16,15/rA:32cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s2s7;w3;s1s5s9;s3;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s16;/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;.1327,5.7596,0;1.005,.9948,0;-1.538,6.2164,0;-1.0983,4.5411,0;-.6984,1.7106,0;2.1725,3.369,0;3.391,2.138,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;.6641,3.4714,0;-.0466,2.768,0;.6569,2.0572,0;1.3676,2.7607,0;-.0394,4.1821,0;-.7501,3.4787,0;2.0674,1.3429,0;.4845,5.4042,0;-1.4061,6.6987,0;-2.0216,6.0895,0;-1.5819,4.4142,0;3.7464,2.4898,0;
Duplicates	DB02475_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02475_s0_p0.sdf