CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112125_p0 (13262)

Formula C₁₉H₂₃ClN₂

MW 314.86

InChIKey NAFPAUNPTMADIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.0977

PSA 6.48

MR 101.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.3146

PM7_Total_Energy_ev -3282.81183

PM7_Electronic_Energy_ev -24685.50362

PM7_Dipole_Debye 4.03154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 400.41

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.0782938266359112

OPENEYE_Name 1-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine

SMILES c1ccc(cc1)CCCN2CCN(CC2)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)N1CCN(CC1)CCCc1ccccc1

InChI 1/C19H23ClN2/c20-18-8-10-19(11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2

InChI_3D 1S/C19H23ClN2/c20-18-8-10-19(11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2

AuxInfo 1/0/N:1,2,3,18,4,5,17,8,9,6,7,19,15,16,13,14,10,12,11,22,21,20/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:45nCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s17;s18;s11s13s14;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.8674,8.023,0;2.1675,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL112125_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.sdf

Formula	C₁₉H₂₃ClN₂
MW	314.86
InChIKey	NAFPAUNPTMADIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.0977
PSA	6.48
MR	101.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.3146
PM7_Total_Energy_ev	-3282.81183
PM7_Electronic_Energy_ev	-24685.50362
PM7_Dipole_Debye	4.03154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	400.41
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.0782938266359112
OPENEYE_Name	1-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine
SMILES	c1ccc(cc1)CCCN2CCN(CC2)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CCN(CC1)CCCc1ccccc1
InChI	1/C19H23ClN2/c20-18-8-10-19(11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
InChI_3D	1S/C19H23ClN2/c20-18-8-10-19(11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
AuxInfo	1/0/N:1,2,3,18,4,5,17,8,9,6,7,19,15,16,13,14,10,12,11,22,21,20/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:45nCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s17;s18;s11s13s14;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.8674,8.023,0;2.1675,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL112125_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p0.sdf