CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01847 (2085)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey JDXMIYHOSFNZKO-AOLJGDRCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 0.8551

PSA 92.42

MR 38.8259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.25964

PM7_Total_Energy_ev -2158.45292

PM7_Electronic_Energy_ev -11190.17041

PM7_Dipole_Debye 4.44436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 189

PM7_COSMO_Volue_cubic_ang 195.57

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 2.226966545366327

OPENEYE_Name (2~{R})-3-methyl-2-ureido-butanoic acid

SMILES C(=O)(C(C(C)C)NC(=O)N)O

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

InChI 1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2

InChI_3D 1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,9,11,10/E:(1,2)(9,10)/F:3,4,6,5,1,2,7,8,11,9,10/E:(1,2)/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s2;s2s5;d1;d2;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s11;/rC:;-2.2321,-.866,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.0981,-.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB01847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	JDXMIYHOSFNZKO-AOLJGDRCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	0.8551
PSA	92.42
MR	38.8259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.25964
PM7_Total_Energy_ev	-2158.45292
PM7_Electronic_Energy_ev	-11190.17041
PM7_Dipole_Debye	4.44436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	189
PM7_COSMO_Volue_cubic_ang	195.57
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	2.226966545366327
OPENEYE_Name	(2~{R})-3-methyl-2-ureido-butanoic acid
SMILES	C(=O)(C(C(C)C)NC(=O)N)O
Canonical_SMILES	NC(=O)N[C@@H](C(=O)O)C(C)C
InChI	1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2
InChI_3D	1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,9,11,10/E:(1,2)(9,10)/F:3,4,6,5,1,2,7,8,11,9,10/E:(1,2)/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s2;s2s5;d1;d2;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s11;/rC:;-2.2321,-.866,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.0981,-.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB01847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01847.sdf