CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00592_p7 (651)

Formula C₄H₁₁N₂

MW 87.14

InChIKey GLUUGHFHXGJENI-RZEHSCGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.051

PSA 28.64

MR 33.6241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.99489

PM7_Total_Energy_ev -1005.42552

PM7_Electronic_Energy_ev -4675.53168

PM7_Dipole_Debye 6.3263

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.896

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 129.39

PM7_COSMO_Volue_cubic_ang 122.45

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 13.896

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -9.078

PM7_Electronigativity_ev 9.078

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 8.552312577833126

OPENEYE_Name piperazin-1-ium

SMILES C1C[NH2+]CCN1

Canonical_SMILES C1CNCC[NH2+]1

InChI 1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1/fC4H11N2/h5H/q+1

InChI_3D 1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/F:2,1,4,3,6,5/E:(1,3)(2,4)/rA:17nCCCCNN+HHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates DB00592_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.sdf

Formula	C₄H₁₁N₂
MW	87.14
InChIKey	GLUUGHFHXGJENI-RZEHSCGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.051
PSA	28.64
MR	33.6241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.99489
PM7_Total_Energy_ev	-1005.42552
PM7_Electronic_Energy_ev	-4675.53168
PM7_Dipole_Debye	6.3263
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.896
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	129.39
PM7_COSMO_Volue_cubic_ang	122.45
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	13.896
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-9.078
PM7_Electronigativity_ev	9.078
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	8.552312577833126
OPENEYE_Name	piperazin-1-ium
SMILES	C1C[NH2+]CCN1
Canonical_SMILES	C1CNCC[NH2+]1
InChI	1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1/fC4H11N2/h5H/q+1
InChI_3D	1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/F:2,1,4,3,6,5/E:(1,3)(2,4)/rA:17nCCCCNN+HHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	DB00592_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p7.sdf