CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04451_p7 (4762)

Formula C₆H₁₂N₂O₂

MW 144.17

InChIKey KNWWGBNAUNTSRV-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 -0.51

logP 0.0018

PSA 44.98

MR 45.5875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.19437

PM7_Total_Energy_ev -1859.90606

PM7_Electronic_Energy_ev -9614.06436

PM7_Dipole_Debye 21.02865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 174.87

PM7_COSMO_Volue_cubic_ang 177.92

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 3.1094422679651763

OPENEYE_Name 4-methylpiperazin-4-ium-1-carboxylate

SMILES C(=O)(N1CC[NH+](CC1)C)[O-]

Canonical_SMILES OC(=O)N1CC[NH+](CC1)C

InChI 1/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)/f/h7H

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

AuxInfo 1/1/N:6,4,5,2,3,1,8,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:22nCCCCCCNN+OO-HHHHHHHHHHHH/rB:;;s2;s3;;s1s2s3;s4s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates DB04451_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.sdf

Formula	C₆H₁₂N₂O₂
MW	144.17
InChIKey	KNWWGBNAUNTSRV-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	-0.51
logP	0.0018
PSA	44.98
MR	45.5875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.19437
PM7_Total_Energy_ev	-1859.90606
PM7_Electronic_Energy_ev	-9614.06436
PM7_Dipole_Debye	21.02865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	174.87
PM7_COSMO_Volue_cubic_ang	177.92
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	3.1094422679651763
OPENEYE_Name	4-methylpiperazin-4-ium-1-carboxylate
SMILES	C(=O)(N1CC[NH+](CC1)C)[O-]
Canonical_SMILES	OC(=O)N1CC[NH+](CC1)C
InChI	1/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)/p+1
AuxInfo	1/1/N:6,4,5,2,3,1,8,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:22nCCCCCCNN+OO-HHHHHHHHHHHH/rB:;;s2;s3;;s1s2s3;s4s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	DB04451_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04451_p7.sdf