CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12110_p0 (9845)

Formula C₁₀H₁₃ClN₂

MW 196.68

InChIKey VHFVKMTVMIZMIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.1434

PSA 15.27

MR 62.8107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.46093

PM7_Total_Energy_ev -2042.44224

PM7_Electronic_Energy_ev -12040.91581

PM7_Dipole_Debye 3.06383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 223.28

PM7_COSMO_Volue_cubic_ang 235.07

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.1234722088691265

OPENEYE_Name 1-(3-chlorophenyl)piperazine

SMILES c1cc(cc(c1)Cl)N2CCNCC2

Canonical_SMILES Clc1cccc(c1)N1CCNCC1

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

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

AuxInfo 1/0/N:1,3,2,7,8,9,10,4,6,5,13,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.0023,4.0139,0;.0021,3.0139,0;.8675,4.5178,0;1.7372,3.0165,0;.8674,2.5126,0;1.7417,4.0216,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.607,4.5229,0;-.436,4.2626,0;-.4306,2.7632,0;.8653,5.0178,0;2.1698,2.7658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;

Duplicates DB12110_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.sdf

Formula	C₁₀H₁₃ClN₂
MW	196.68
InChIKey	VHFVKMTVMIZMIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.1434
PSA	15.27
MR	62.8107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.46093
PM7_Total_Energy_ev	-2042.44224
PM7_Electronic_Energy_ev	-12040.91581
PM7_Dipole_Debye	3.06383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	223.28
PM7_COSMO_Volue_cubic_ang	235.07
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.1234722088691265
OPENEYE_Name	1-(3-chlorophenyl)piperazine
SMILES	c1cc(cc(c1)Cl)N2CCNCC2
Canonical_SMILES	Clc1cccc(c1)N1CCNCC1
InChI	1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
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
AuxInfo	1/0/N:1,3,2,7,8,9,10,4,6,5,13,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.0023,4.0139,0;.0021,3.0139,0;.8675,4.5178,0;1.7372,3.0165,0;.8674,2.5126,0;1.7417,4.0216,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.607,4.5229,0;-.436,4.2626,0;-.4306,2.7632,0;.8653,5.0178,0;2.1698,2.7658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;
Duplicates	DB12110_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12110_p0.sdf