CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111244_s0_p7 (12226)

Formula C₁₉H₂₄ClN₂O

MW 331.86

InChIKey OZEMABLVUYGXRL-HYWUXNMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.984

PSA 29.08

MR 103.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.42569

PM7_Total_Energy_ev -3584.46956

PM7_Electronic_Energy_ev -28538.17099

PM7_Dipole_Debye 26.66516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.258

PM7_LUMO_Energy_ev -3.866

PM7_COSMO_Area_square_ang 355.8

PM7_COSMO_Volue_cubic_ang 420.8

PM7_Electron_Affinity_ev 3.866

PM7_Ionization_Energy_ev 11.258

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 7.735909632034632

OPENEYE_Name 1-[(1~{S})-2-[(3-chlorophenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium

SMILES c1ccc(cc1)C(COCc2cccc(c2)Cl)N3CC[NH2+]CC3

Canonical_SMILES Clc1cccc(c1)COC[C@H](c1ccccc1)N1CC[NH2+]CC1

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/p+1/fC19H24ClN2O/h21H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-4.6339,-4.1224,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-3.6339,-4.118,0;-5.1378,-3.2526,0;-3.6365,-2.3829,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6416,-2.3784,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.1429,-1.5131,0;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-4.8826,-4.5561,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-3.3832,-4.5507,0;-5.6378,-3.2548,0;-3.3858,-1.9503,0;-.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;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL111244_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.sdf

Formula	C₁₉H₂₄ClN₂O
MW	331.86
InChIKey	OZEMABLVUYGXRL-HYWUXNMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.984
PSA	29.08
MR	103.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.42569
PM7_Total_Energy_ev	-3584.46956
PM7_Electronic_Energy_ev	-28538.17099
PM7_Dipole_Debye	26.66516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.258
PM7_LUMO_Energy_ev	-3.866
PM7_COSMO_Area_square_ang	355.8
PM7_COSMO_Volue_cubic_ang	420.8
PM7_Electron_Affinity_ev	3.866
PM7_Ionization_Energy_ev	11.258
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	7.735909632034632
OPENEYE_Name	1-[(1~{S})-2-[(3-chlorophenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium
SMILES	c1ccc(cc1)C(COCc2cccc(c2)Cl)N3CC[NH2+]CC3
Canonical_SMILES	Clc1cccc(c1)COC[C@H](c1ccccc1)N1CC[NH2+]CC1
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/p+1/fC19H24ClN2O/h21H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-4.6339,-4.1224,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-3.6339,-4.118,0;-5.1378,-3.2526,0;-3.6365,-2.3829,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6416,-2.3784,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.1429,-1.5131,0;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-4.8826,-4.5561,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-3.3832,-4.5507,0;-5.6378,-3.2548,0;-3.3858,-1.9503,0;-.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;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL111244_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111244_s0_p7.sdf