CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04451_p0 (4761)

Formula C₆H₁₂N₂O₂

MW 144.17

InChIKey KNWWGBNAUNTSRV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP -0.2124

PSA 43.78

MR 44.6248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.10309

PM7_Total_Energy_ev -1862.24205

PM7_Electronic_Energy_ev -9549.74883

PM7_Dipole_Debye 3.25601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev 1.085

PM7_COSMO_Area_square_ang 175.46

PM7_COSMO_Volue_cubic_ang 176.72

PM7_Electron_Affinity_ev -1.085

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 10.163

PM7_Global_Hardness_ev 5.0815

PM7_Global_Softness_ev 0.1967922857423989

PM7_Chemical_Potential_ev -3.9965

PM7_Electronigativity_ev 3.9965

PM7_Back_Donation_Energy_ev -1.270375

PM7_Electrophilicity_ev 1.5715843992915477

OPENEYE_Name 4-methylpiperazine-1-carboxylic acid

SMILES C(=O)(N1CCN(CC1)C)O

Canonical_SMILES CN1CCN(CC1)C(=O)O

InChI 1/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)

AuxInfo 1/1/N:6,4,5,2,3,1,8,7,9,10/E:(2,3)(4,5)(9,10)/F:6,4,5,2,3,1,8,7,10,9/E:(2,3)(4,5)/rA:22nCCCCCCNNOOHHHHHHHHHHHH/rB:;;s2;s3;;s1s2s3;s4s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s10;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.7334,-2.4976,0;

Duplicates DB04451_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.sdf

Formula	C₆H₁₂N₂O₂
MW	144.17
InChIKey	KNWWGBNAUNTSRV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	-0.2124
PSA	43.78
MR	44.6248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.10309
PM7_Total_Energy_ev	-1862.24205
PM7_Electronic_Energy_ev	-9549.74883
PM7_Dipole_Debye	3.25601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	1.085
PM7_COSMO_Area_square_ang	175.46
PM7_COSMO_Volue_cubic_ang	176.72
PM7_Electron_Affinity_ev	-1.085
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	10.163
PM7_Global_Hardness_ev	5.0815
PM7_Global_Softness_ev	0.1967922857423989
PM7_Chemical_Potential_ev	-3.9965
PM7_Electronigativity_ev	3.9965
PM7_Back_Donation_Energy_ev	-1.270375
PM7_Electrophilicity_ev	1.5715843992915477
OPENEYE_Name	4-methylpiperazine-1-carboxylic acid
SMILES	C(=O)(N1CCN(CC1)C)O
Canonical_SMILES	CN1CCN(CC1)C(=O)O
InChI	1/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:6,4,5,2,3,1,8,7,9,10/E:(2,3)(4,5)(9,10)/F:6,4,5,2,3,1,8,7,10,9/E:(2,3)(4,5)/rA:22nCCCCCCNNOOHHHHHHHHHHHH/rB:;;s2;s3;;s1s2s3;s4s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s10;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.7334,-2.4976,0;
Duplicates	DB04451_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p0.sdf