CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12111_p7 (9848)

Formula C₈H₁₂ClN₄

MW 199.66

InChIKey CJAWPFJGFFNXQI-KIXVGHJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.1476

PSA 45.63

MR 59.3634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.95364

PM7_Total_Energy_ev -2148.50861

PM7_Electronic_Energy_ev -12542.15317

PM7_Dipole_Debye 18.30061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.38

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 218.63

PM7_COSMO_Volue_cubic_ang 228.15

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 12.38

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -8.328

PM7_Electronigativity_ev 8.328

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 8.558191510365251

OPENEYE_Name 2-chloro-6-piperazin-4-ium-1-yl-pyrazine

SMILES c1c(nc(cn1)Cl)N2CC[NH2+]CC2

Canonical_SMILES Clc1cncc(n1)N1CC[NH2+]CC1

InChI 1/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2/p+1/fC8H12ClN4/h10H/q+1

InChI_3D 1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2/p+1

AuxInfo 1/1/N:5,6,7,8,2,1,4,3,13,11,9,10,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNNN+NClHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;s1d2;s3d4;s5s6;s3s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-3.1032,2.4135,0;-2.7827,2.9723,0;

Duplicates DB12111_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.sdf

Formula	C₈H₁₂ClN₄
MW	199.66
InChIKey	CJAWPFJGFFNXQI-KIXVGHJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.1476
PSA	45.63
MR	59.3634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.95364
PM7_Total_Energy_ev	-2148.50861
PM7_Electronic_Energy_ev	-12542.15317
PM7_Dipole_Debye	18.30061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.38
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	218.63
PM7_COSMO_Volue_cubic_ang	228.15
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	12.38
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-8.328
PM7_Electronigativity_ev	8.328
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	8.558191510365251
OPENEYE_Name	2-chloro-6-piperazin-4-ium-1-yl-pyrazine
SMILES	c1c(nc(cn1)Cl)N2CC[NH2+]CC2
Canonical_SMILES	Clc1cncc(n1)N1CC[NH2+]CC1
InChI	1/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2/p+1/fC8H12ClN4/h10H/q+1
InChI_3D	1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2/p+1
AuxInfo	1/1/N:5,6,7,8,2,1,4,3,13,11,9,10,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNNN+NClHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;s1d2;s3d4;s5s6;s3s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-3.1032,2.4135,0;-2.7827,2.9723,0;
Duplicates	DB12111_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p7.sdf