CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111244_s0_p0 (12225)

Formula C₁₉H₂₃ClN₂O

MW 330.86

InChIKey OZEMABLVUYGXRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.7698

PSA 24.5

MR 102.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.57866

PM7_Total_Energy_ev -3577.38785

PM7_Electronic_Energy_ev -28134.51374

PM7_Dipole_Debye 3.53412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 354.13

PM7_COSMO_Volue_cubic_ang 416.45

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.3766984928975634

OPENEYE_Name 1-[(1~{S})-2-[(3-chlorophenyl)methoxy]-1-phenyl-ethyl]piperazine

SMILES c1ccc(cc1)C(COCc2cccc(c2)Cl)N3CCNCC3

Canonical_SMILES Clc1cccc(c1)COC[C@H](c1ccccc1)N1CCNCC1

InChI 1/C19H23ClN2O/c20-18-8-4-5-16(13-18)14-23-15-19(17-6-2-1-3-7-17)22-11-9-21-10-12-22/h1-8,13,19,21H,9-12,14-15H2

InChI_3D 1S/C19H23ClN2O/c20-18-8-4-5-16(13-18)14-23-15-19(17-6-2-1-3-7-17)22-11-9-21-10-12-22/h1-8,13,19,21H,9-12,14-15H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,13,14,15,16,9,17,18,11,10,12,19,23,20,21,22/E:(2,3)(6,7)(9,10)(11,12)/rA:46cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s13;s14;s11;;s10s18;s13s14;s15s16s19;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;6.3687,4.1323,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,4.1279,0;6.8726,3.2625,0;5.3713,2.3928,0;.8674,5.0126,0;4.8674,3.2626,0;6.3764,2.3883,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;6.8777,1.523,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;6.6174,4.566,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,4.5606,0;7.3726,3.2647,0;5.1206,1.9602,0;-.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;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL111244_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.sdf

Formula	C₁₉H₂₃ClN₂O
MW	330.86
InChIKey	OZEMABLVUYGXRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.7698
PSA	24.5
MR	102.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.57866
PM7_Total_Energy_ev	-3577.38785
PM7_Electronic_Energy_ev	-28134.51374
PM7_Dipole_Debye	3.53412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	354.13
PM7_COSMO_Volue_cubic_ang	416.45
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.3766984928975634
OPENEYE_Name	1-[(1~{S})-2-[(3-chlorophenyl)methoxy]-1-phenyl-ethyl]piperazine
SMILES	c1ccc(cc1)C(COCc2cccc(c2)Cl)N3CCNCC3
Canonical_SMILES	Clc1cccc(c1)COC[C@H](c1ccccc1)N1CCNCC1
InChI	1/C19H23ClN2O/c20-18-8-4-5-16(13-18)14-23-15-19(17-6-2-1-3-7-17)22-11-9-21-10-12-22/h1-8,13,19,21H,9-12,14-15H2
InChI_3D	1S/C19H23ClN2O/c20-18-8-4-5-16(13-18)14-23-15-19(17-6-2-1-3-7-17)22-11-9-21-10-12-22/h1-8,13,19,21H,9-12,14-15H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,13,14,15,16,9,17,18,11,10,12,19,23,20,21,22/E:(2,3)(6,7)(9,10)(11,12)/rA:46cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s13;s14;s11;;s10s18;s13s14;s15s16s19;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;6.3687,4.1323,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,4.1279,0;6.8726,3.2625,0;5.3713,2.3928,0;.8674,5.0126,0;4.8674,3.2626,0;6.3764,2.3883,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;6.8777,1.523,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;6.6174,4.566,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,4.5606,0;7.3726,3.2647,0;5.1206,1.9602,0;-.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;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL111244_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p0.sdf