CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190189_s0_p0 (2532363)

Formula C₂₀H₂₂ClN

MW 311.85

InChIKey DNKOFAGMIMGCMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.1448

PSA 3.24

MR 97.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.8882

PM7_Total_Energy_ev -3206.26136

PM7_Electronic_Energy_ev -25551.25918

PM7_Dipole_Debye 4.26704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 333.96

PM7_COSMO_Volue_cubic_ang 390.28

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.155609878801738

OPENEYE_Name (1~{R},8~{S},9~{S})-5-chloro-9-(2-phenylethyl)-9-azatricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5-triene

SMILES c1ccc(cc1)CCN2CCCC3c4ccc(cc4C2C3)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H]1C[C@H]2CCCN1CCc1ccccc1

InChI 1/C20H22ClN/c21-17-8-9-18-16-7-4-11-22(20(13-16)19(18)14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,14,16,20H,4,7,10-13H2

InChI_3D 1S/C20H22ClN/c21-17-8-9-18-16-7-4-11-22(20(13-16)19(18)14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,14,16,20H,4,7,10-13H2/t16-,20+/m1/s1

AuxInfo 1/0/N:1,2,3,13,5,6,14,7,4,19,16,20,15,8,11,17,12,9,10,18,22,21/E:(2,3)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s13;;s13;s9s14s15;s10s15;s11;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8265,7.6714,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6506,7.1049,0;-1.6695,5.6775,0;-.9239,7.2408,0;-.8454,6.2439,0;0,2.0104,0;-2.5721,6.108,0;1.3066,6.317,0;.9239,7.2408,0;.6494,6.8631,0;.9239,5.3931,0;0,7.6235,0;.1269,6.0105,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-3.3963,5.5416,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8657,8.1698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1019,7.3202,0;-1.6303,5.1791,0;1.7032,6.6213,0;1.7032,6.0126,0;.9891,7.7366,0;1.4196,7.3061,0;.9936,7.2258,0;1.0461,6.5587,0;1.4196,5.3278,0;.9891,4.8974,0;0,8.1235,0;.2052,5.5166,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates CHEMBL5190189_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.sdf

Formula	C₂₀H₂₂ClN
MW	311.85
InChIKey	DNKOFAGMIMGCMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.1448
PSA	3.24
MR	97.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.8882
PM7_Total_Energy_ev	-3206.26136
PM7_Electronic_Energy_ev	-25551.25918
PM7_Dipole_Debye	4.26704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	333.96
PM7_COSMO_Volue_cubic_ang	390.28
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.155609878801738
OPENEYE_Name	(1~{R},8~{S},9~{S})-5-chloro-9-(2-phenylethyl)-9-azatricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1ccc(cc1)CCN2CCCC3c4ccc(cc4C2C3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H]1C[C@H]2CCCN1CCc1ccccc1
InChI	1/C20H22ClN/c21-17-8-9-18-16-7-4-11-22(20(13-16)19(18)14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,14,16,20H,4,7,10-13H2
InChI_3D	1S/C20H22ClN/c21-17-8-9-18-16-7-4-11-22(20(13-16)19(18)14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,14,16,20H,4,7,10-13H2/t16-,20+/m1/s1
AuxInfo	1/0/N:1,2,3,13,5,6,14,7,4,19,16,20,15,8,11,17,12,9,10,18,22,21/E:(2,3)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s13;;s13;s9s14s15;s10s15;s11;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8265,7.6714,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6506,7.1049,0;-1.6695,5.6775,0;-.9239,7.2408,0;-.8454,6.2439,0;0,2.0104,0;-2.5721,6.108,0;1.3066,6.317,0;.9239,7.2408,0;.6494,6.8631,0;.9239,5.3931,0;0,7.6235,0;.1269,6.0105,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-3.3963,5.5416,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8657,8.1698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1019,7.3202,0;-1.6303,5.1791,0;1.7032,6.6213,0;1.7032,6.0126,0;.9891,7.7366,0;1.4196,7.3061,0;.9936,7.2258,0;1.0461,6.5587,0;1.4196,5.3278,0;.9891,4.8974,0;0,8.1235,0;.2052,5.5166,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	CHEMBL5190189_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p0.sdf