CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00148_s0_p0 (57)

Formula C₄H₉N₃O₂

MW 131.13

InChIKey CVSVTCORWBXHQV-FVNFBLHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.64

logP -0.3037

PSA 90.41

MR 32.3079

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.0133

PM7_Total_Energy_ev -1761.5649

PM7_Electronic_Energy_ev -8107.8584

PM7_Dipole_Debye 3.91083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 159.26

PM7_COSMO_Volue_cubic_ang 157

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 2.1811167716706494

OPENEYE_Name 2-[carbamimidoyl(methyl)amino]acetic acid

SMILES C(=O)(CN(C(=N)N)C)O

Canonical_SMILES OC(=O)CN(C(=N)N)C

InChI 1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2

InChI_3D 1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:3,4,1,2,5,6,7,9,8/rA:18nCCCCNNNOOHHHHHHHHH/rB:;;s1;w2;s2;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.25,-.433,0;-3,-2.5981,0;-2.25,-3.0311,0;-.25,1.299,0;

Duplicates DB00148_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.sdf

Formula	C₄H₉N₃O₂
MW	131.13
InChIKey	CVSVTCORWBXHQV-FVNFBLHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.64
logP	-0.3037
PSA	90.41
MR	32.3079
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.0133
PM7_Total_Energy_ev	-1761.5649
PM7_Electronic_Energy_ev	-8107.8584
PM7_Dipole_Debye	3.91083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	159.26
PM7_COSMO_Volue_cubic_ang	157
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	2.1811167716706494
OPENEYE_Name	2-[carbamimidoyl(methyl)amino]acetic acid
SMILES	C(=O)(CN(C(=N)N)C)O
Canonical_SMILES	OC(=O)CN(C(=N)N)C
InChI	1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2
InChI_3D	1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:3,4,1,2,5,6,7,9,8/rA:18nCCCCNNNOOHHHHHHHHH/rB:;;s1;w2;s2;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.25,-.433,0;-3,-2.5981,0;-2.25,-3.0311,0;-.25,1.299,0;
Duplicates	DB00148_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p0.sdf