CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112125_p7 (13263)

Formula C₁₉H₂₄ClN₂

MW 315.87

InChIKey NAFPAUNPTMADIM-DFPVKJBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.3119

PSA 7.68

MR 102.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.99543

PM7_Total_Energy_ev -3289.98455

PM7_Electronic_Energy_ev -25107.0857

PM7_Dipole_Debye 9.35078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 357.64

PM7_COSMO_Volue_cubic_ang 403.91

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -7.6385

PM7_Electronigativity_ev 7.6385

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 7.799315900280711

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

SMILES c1ccc(cc1)CCC[NH+]2CCN(CC2)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)N1CC[NH+](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/p+1/fC19H24ClN2/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.4881,6.683,0;-2.5041,6.8614,0;-3.831,5.7436,0;-1.8565,6.0926,0;-3.1834,4.9748,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-2.1928,5.1454,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-3.8102,7.0654,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-1.3645,6.1818,0;-3.3549,4.5051,0;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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL112125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.sdf

Formula	C₁₉H₂₄ClN₂
MW	315.87
InChIKey	NAFPAUNPTMADIM-DFPVKJBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.3119
PSA	7.68
MR	102.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.99543
PM7_Total_Energy_ev	-3289.98455
PM7_Electronic_Energy_ev	-25107.0857
PM7_Dipole_Debye	9.35078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	357.64
PM7_COSMO_Volue_cubic_ang	403.91
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-7.6385
PM7_Electronigativity_ev	7.6385
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	7.799315900280711
OPENEYE_Name	1-(4-chlorophenyl)-4-(3-phenylpropyl)piperazin-4-ium
SMILES	c1ccc(cc1)CCC[NH+]2CCN(CC2)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CC[NH+](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/p+1/fC19H24ClN2/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.4881,6.683,0;-2.5041,6.8614,0;-3.831,5.7436,0;-1.8565,6.0926,0;-3.1834,4.9748,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-2.1928,5.1454,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-3.8102,7.0654,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-1.3645,6.1818,0;-3.3549,4.5051,0;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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL112125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112125_p7.sdf