CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190189_s0_p7 (2532364)

Formula C₂₀H₂₃ClN

MW 312.86

InChIKey DNKOFAGMIMGCMM-LZKZNEMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.359

PSA 4.44

MR 98.2587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.34689

PM7_Total_Energy_ev -3213.70097

PM7_Electronic_Energy_ev -25978.54715

PM7_Dipole_Debye 7.33479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.36

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 335.27

PM7_COSMO_Volue_cubic_ang 393.59

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 12.36

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -8.135

PM7_Electronigativity_ev 8.135

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 7.831742603550296

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

SMILES c1ccc(cc1)CC[NH+]2CCCC3c4ccc(cc4C2C3)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H]1C[C@H]2CCC[N@H+]1CCc1ccccc1

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/p+1/fC20H23ClN/h22H/q+1

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/p+1/t16-,20+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.0689,6.7596,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3779,5.8085,0;-1.7307,5.2733,0;-2.0908,6.9675,0;-1.4216,6.2244,0;0,2.0104,0;-2.7088,5.0654,0;.2412,7.5924,0;-.6248,8.0924,0;-.6126,7.6256,0;.5,6.6264,0;-1.5908,7.8335,0;-.5081,6.6311,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;-3.0178,4.1143,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4035,7.1312,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.867,5.7046,0;-1.3961,4.9017,0;.3706,8.0753,0;.7412,7.5924,0;-.8748,8.5254,0;-.2713,8.4459,0;-.5604,8.1229,0;-.1126,7.6256,0;.933,6.8764,0;.8536,6.2729,0;-1.8952,8.2302,0;-.1454,6.2869,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.483,5.631,0;

Duplicates CHEMBL5190189_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.sdf

Formula	C₂₀H₂₃ClN
MW	312.86
InChIKey	DNKOFAGMIMGCMM-LZKZNEMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.359
PSA	4.44
MR	98.2587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.34689
PM7_Total_Energy_ev	-3213.70097
PM7_Electronic_Energy_ev	-25978.54715
PM7_Dipole_Debye	7.33479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.36
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	335.27
PM7_COSMO_Volue_cubic_ang	393.59
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	12.36
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-8.135
PM7_Electronigativity_ev	8.135
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	7.831742603550296
OPENEYE_Name	(1~{R},8~{S},9~{S})-5-chloro-9-(2-phenylethyl)-9-azoniatricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1ccc(cc1)CC[NH+]2CCCC3c4ccc(cc4C2C3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H]1C[C@H]2CCC[N@H+]1CCc1ccccc1
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/p+1/fC20H23ClN/h22H/q+1
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/p+1/t16-,20+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.0689,6.7596,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3779,5.8085,0;-1.7307,5.2733,0;-2.0908,6.9675,0;-1.4216,6.2244,0;0,2.0104,0;-2.7088,5.0654,0;.2412,7.5924,0;-.6248,8.0924,0;-.6126,7.6256,0;.5,6.6264,0;-1.5908,7.8335,0;-.5081,6.6311,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;-3.0178,4.1143,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4035,7.1312,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.867,5.7046,0;-1.3961,4.9017,0;.3706,8.0753,0;.7412,7.5924,0;-.8748,8.5254,0;-.2713,8.4459,0;-.5604,8.1229,0;-.1126,7.6256,0;.933,6.8764,0;.8536,6.2729,0;-1.8952,8.2302,0;-.1454,6.2869,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.483,5.631,0;
Duplicates	CHEMBL5190189_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190189_s0_p7.sdf