CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12111_p0 (9847)

Formula C₈H₁₁ClN₄

MW 198.65

InChIKey CJAWPFJGFFNXQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.9334

PSA 41.05

MR 58.4007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.8921

PM7_Total_Energy_ev -2141.73758

PM7_Electronic_Energy_ev -12239.38533

PM7_Dipole_Debye 3.97248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 215.88

PM7_COSMO_Volue_cubic_ang 224.14

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.8898263157894735

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

SMILES c1c(nc(cn1)Cl)N2CCNCC2

Canonical_SMILES Clc1cncc(n1)N1CCNCC1

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

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

AuxInfo 1/0/N:5,6,7,8,2,1,4,3,13,11,9,10,12/E:(1,2)(3,4)/rA:24nCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;s1d2;s3d4;s5s6;s3s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;.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;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;

Duplicates DB12111_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.sdf

Formula	C₈H₁₁ClN₄
MW	198.65
InChIKey	CJAWPFJGFFNXQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.9334
PSA	41.05
MR	58.4007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.8921
PM7_Total_Energy_ev	-2141.73758
PM7_Electronic_Energy_ev	-12239.38533
PM7_Dipole_Debye	3.97248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	215.88
PM7_COSMO_Volue_cubic_ang	224.14
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.8898263157894735
OPENEYE_Name	2-chloro-6-piperazin-1-yl-pyrazine
SMILES	c1c(nc(cn1)Cl)N2CCNCC2
Canonical_SMILES	Clc1cncc(n1)N1CCNCC1
InChI	1/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
InChI_3D	1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
AuxInfo	1/0/N:5,6,7,8,2,1,4,3,13,11,9,10,12/E:(1,2)(3,4)/rA:24nCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;s1d2;s3d4;s5s6;s3s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;.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;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;
Duplicates	DB12111_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12111_p0.sdf