CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12110_p7 (9846)

Formula C₁₀H₁₄ClN₂

MW 197.69

InChIKey VHFVKMTVMIZMIK-LXKKMZHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.3576

PSA 19.85

MR 63.7734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.91755

PM7_Total_Energy_ev -2049.32665

PM7_Electronic_Energy_ev -12335.71423

PM7_Dipole_Debye 18.52055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.805

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 225.69

PM7_COSMO_Volue_cubic_ang 239.05

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 11.805

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -7.969

PM7_Electronigativity_ev 7.969

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 8.277497523461939

OPENEYE_Name 1-(3-chlorophenyl)piperazin-4-ium

SMILES c1cc(cc(c1)Cl)N2CC[NH2+]CC2

Canonical_SMILES Clc1cccc(c1)N1CC[NH2+]CC1

InChI 1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1/fC10H14ClN2/h12H/q+1

InChI_3D 1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1

AuxInfo 1/1/N:1,3,2,7,8,9,10,4,6,5,13,11,12/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+NClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:1.7371,-4.004,0;1.7327,-3.004,0;.8673,-4.5079,0;-.0024,-3.0066,0;.8674,-2.5027,0;-.0069,-4.0117,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-.8722,-4.513,0;2.1708,-4.2527,0;2.1654,-2.7533,0;.8695,-5.0079,0;-.435,-2.7559,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB12110_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.sdf

Formula	C₁₀H₁₄ClN₂
MW	197.69
InChIKey	VHFVKMTVMIZMIK-LXKKMZHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.3576
PSA	19.85
MR	63.7734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.91755
PM7_Total_Energy_ev	-2049.32665
PM7_Electronic_Energy_ev	-12335.71423
PM7_Dipole_Debye	18.52055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.805
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	225.69
PM7_COSMO_Volue_cubic_ang	239.05
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	11.805
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-7.969
PM7_Electronigativity_ev	7.969
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	8.277497523461939
OPENEYE_Name	1-(3-chlorophenyl)piperazin-4-ium
SMILES	c1cc(cc(c1)Cl)N2CC[NH2+]CC2
Canonical_SMILES	Clc1cccc(c1)N1CC[NH2+]CC1
InChI	1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1/fC10H14ClN2/h12H/q+1
InChI_3D	1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1
AuxInfo	1/1/N:1,3,2,7,8,9,10,4,6,5,13,11,12/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+NClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:1.7371,-4.004,0;1.7327,-3.004,0;.8673,-4.5079,0;-.0024,-3.0066,0;.8674,-2.5027,0;-.0069,-4.0117,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-.8722,-4.513,0;2.1708,-4.2527,0;2.1654,-2.7533,0;.8695,-5.0079,0;-.435,-2.7559,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB12110_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p7.sdf