CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00592_p0 (650)

Formula C₄H₁₀N₂

MW 86.14

InChIKey GLUUGHFHXGJENI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.1632

PSA 24.06

MR 32.6614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.35155

PM7_Total_Energy_ev -998.67873

PM7_Electronic_Energy_ev -4483.20976

PM7_Dipole_Debye 0.00074

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev 2.959

PM7_COSMO_Area_square_ang 126.35

PM7_COSMO_Volue_cubic_ang 119.23

PM7_Electron_Affinity_ev -2.959

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 11.888

PM7_Global_Hardness_ev 5.944

PM7_Global_Softness_ev 0.16823687752355315

PM7_Chemical_Potential_ev -2.985

PM7_Electronigativity_ev 2.985

PM7_Back_Donation_Energy_ev -1.486

PM7_Electrophilicity_ev 0.7495142160161508

OPENEYE_Name piperazine

SMILES C1CNCCN1

Canonical_SMILES N1CCNCC1

InChI 1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:16nCCCCNNHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;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;.8674,2.0126,0;

Duplicates DB00592_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.sdf

Formula	C₄H₁₀N₂
MW	86.14
InChIKey	GLUUGHFHXGJENI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.1632
PSA	24.06
MR	32.6614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.35155
PM7_Total_Energy_ev	-998.67873
PM7_Electronic_Energy_ev	-4483.20976
PM7_Dipole_Debye	0.00074
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	2.959
PM7_COSMO_Area_square_ang	126.35
PM7_COSMO_Volue_cubic_ang	119.23
PM7_Electron_Affinity_ev	-2.959
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	11.888
PM7_Global_Hardness_ev	5.944
PM7_Global_Softness_ev	0.16823687752355315
PM7_Chemical_Potential_ev	-2.985
PM7_Electronigativity_ev	2.985
PM7_Back_Donation_Energy_ev	-1.486
PM7_Electrophilicity_ev	0.7495142160161508
OPENEYE_Name	piperazine
SMILES	C1CNCCN1
Canonical_SMILES	N1CCNCC1
InChI	1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
InChI_3D	1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:16nCCCCNNHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;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;.8674,2.0126,0;
Duplicates	DB00592_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00592_p0.sdf