CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04189_s0_p0 (4494)

Formula C₉H₁₈N₄O₄

MW 246.27

InChIKey OHWCFZJEIHZWMN-XTIZEEJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -7.57

logP 0.349

PSA 148.53

MR 60.8221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.25742

PM7_Total_Energy_ev -3274.64141

PM7_Electronic_Energy_ev -19547.05249

PM7_Dipole_Debye 5.03986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev 0.363

PM7_COSMO_Area_square_ang 289.97

PM7_COSMO_Volue_cubic_ang 301.07

PM7_Electron_Affinity_ev -0.363

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 1.9970418797953964

OPENEYE_Name (2~{S})-2-(2-carboxyethylamino)-5-guanidino-pentanoic acid

SMILES C(=O)(CCNC(C(=O)O)CCCNC(=N)N)O

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

InChI 1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/f/h10,13-14,16H,11H2

InChI_3D 1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1

AuxInfo 1/1/N:5,6,4,8,7,9,1,2,3,10,11,13,12,14,16,15,17/E:(10,11)(14,15)(16,17)/F:5,6,4,8,7,9,1,2,3,10,11,13,12,16,14,17,15/rA:35cCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;w3;s3;s3s8;s7s9;d1;d2;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s16;s17;/rC:;-2.5,-3.5981,0;-7,-3.4641,0;-.5,-.866,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-1,-1.7321,0;-5.5,-2.5981,0;-2.5,-2.5981,0;-6.5,-4.3301,0;-8,-3.4641,0;-6.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-1.634,-4.0981,0;-.5,.866,0;-3.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-4.5,-3.0981,0;-4.5,-2.0981,0;-3.5,-3.0981,0;-3.5,-2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-2.5,-2.0981,0;-6.75,-4.7631,0;-8.25,-3.0311,0;-8.25,-3.8971,0;-6.75,-2.1651,0;-1.25,-3.0311,0;-.25,1.299,0;-3.366,-4.5981,0;

Duplicates DB04189_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.sdf

Formula	C₉H₁₈N₄O₄
MW	246.27
InChIKey	OHWCFZJEIHZWMN-XTIZEEJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-7.57
logP	0.349
PSA	148.53
MR	60.8221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.25742
PM7_Total_Energy_ev	-3274.64141
PM7_Electronic_Energy_ev	-19547.05249
PM7_Dipole_Debye	5.03986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	0.363
PM7_COSMO_Area_square_ang	289.97
PM7_COSMO_Volue_cubic_ang	301.07
PM7_Electron_Affinity_ev	-0.363
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	1.9970418797953964
OPENEYE_Name	(2~{S})-2-(2-carboxyethylamino)-5-guanidino-pentanoic acid
SMILES	C(=O)(CCNC(C(=O)O)CCCNC(=N)N)O
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)NCCC(=O)O
InChI	1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/f/h10,13-14,16H,11H2
InChI_3D	1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1
AuxInfo	1/1/N:5,6,4,8,7,9,1,2,3,10,11,13,12,14,16,15,17/E:(10,11)(14,15)(16,17)/F:5,6,4,8,7,9,1,2,3,10,11,13,12,16,14,17,15/rA:35cCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;w3;s3;s3s8;s7s9;d1;d2;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s16;s17;/rC:;-2.5,-3.5981,0;-7,-3.4641,0;-.5,-.866,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-1,-1.7321,0;-5.5,-2.5981,0;-2.5,-2.5981,0;-6.5,-4.3301,0;-8,-3.4641,0;-6.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-1.634,-4.0981,0;-.5,.866,0;-3.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-4.5,-3.0981,0;-4.5,-2.0981,0;-3.5,-3.0981,0;-3.5,-2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-2.5,-2.0981,0;-6.75,-4.7631,0;-8.25,-3.0311,0;-8.25,-3.8971,0;-6.75,-2.1651,0;-1.25,-3.0311,0;-.25,1.299,0;-3.366,-4.5981,0;
Duplicates	DB04189_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p0.sdf