CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186846_p7 (2528716)

Formula C₂₂H₂₆ClN₂O

MW 369.91

InChIKey NYLWQWXLDZSOLJ-YRMSIRNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.1113

PSA 16.91

MR 114.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.74133

PM7_Total_Energy_ev -3981.08837

PM7_Electronic_Energy_ev -34797.68432

PM7_Dipole_Debye 5.38875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.65

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 378.32

PM7_COSMO_Volue_cubic_ang 448.4

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 10.65

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 7.5173095100028995

OPENEYE_Name (6~{R},7~{R},10~{R},11~{R})-10-[(4-chlorophenyl)methyl]-14-methoxy-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene

SMILES c1cc(ccc1C[NH+]2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl

Canonical_SMILES COc1ccc2c(c1)[C@@H]1[N@H+](CC[C@@H]1[C@@H]1N2CCC1)Cc1ccc(cc1)Cl

InChI 1/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/p+1/fC22H26ClN2O/h24H/q+1

InChI_3D 1S/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/p+1/t18-,20-,22-/m1/s1

AuxInfo 1/1/N:21,13,14,1,2,5,6,4,3,15,16,17,7,22,9,12,11,19,8,20,10,18,26,24,23,25/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.618,-4.1646,0;1.5316,-3.7579,0;-.8675,1.5027,0;.8675,1.5027,0;.8271,-2.1756,0;-.0865,-2.5823,0;;-.191,-3.5768,0;1.6361,-2.7634,0;0,2.0104,0;-2.4135,-4.9346,0;-2.7226,-3.9836,0;-2.4781,-1.6581,0;-1.4135,-4.9346,0;-1.9781,-.7921,0;-.8955,-1.9945,0;-1.809,-2.4013,0;-1.9135,-3.3958,0;3.3587,-2.9444,0;0,-1,0;-1.1045,-3.9836,0;-1,-1,0;2.5497,-2.3566,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5658,-4.6619,0;1.9361,-4.0518,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8794,-1.6783,0;-2.9026,-5.0386,0;-2.3613,-5.4319,0;-2.9726,-3.5506,0;-3.1793,-4.1869,0;-2.8827,-1.3642,0;-2.8127,-2.0297,0;-1.4658,-5.4319,0;-.9245,-5.0386,0;-1.8236,-.3166,0;-2.4349,-.5887,0;-.9477,-2.4918,0;-1.7051,-1.9122,0;-2.3466,-3.1458,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.9477,-.5027,0;

Duplicates CHEMBL5186846_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.sdf

Formula	C₂₂H₂₆ClN₂O
MW	369.91
InChIKey	NYLWQWXLDZSOLJ-YRMSIRNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.1113
PSA	16.91
MR	114.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.74133
PM7_Total_Energy_ev	-3981.08837
PM7_Electronic_Energy_ev	-34797.68432
PM7_Dipole_Debye	5.38875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.65
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	378.32
PM7_COSMO_Volue_cubic_ang	448.4
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	10.65
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	7.5173095100028995
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-10-[(4-chlorophenyl)methyl]-14-methoxy-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1C[NH+]2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1[N@H+](CC[C@@H]1[C@@H]1N2CCC1)Cc1ccc(cc1)Cl
InChI	1/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/p+1/fC22H26ClN2O/h24H/q+1
InChI_3D	1S/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/p+1/t18-,20-,22-/m1/s1
AuxInfo	1/1/N:21,13,14,1,2,5,6,4,3,15,16,17,7,22,9,12,11,19,8,20,10,18,26,24,23,25/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.618,-4.1646,0;1.5316,-3.7579,0;-.8675,1.5027,0;.8675,1.5027,0;.8271,-2.1756,0;-.0865,-2.5823,0;;-.191,-3.5768,0;1.6361,-2.7634,0;0,2.0104,0;-2.4135,-4.9346,0;-2.7226,-3.9836,0;-2.4781,-1.6581,0;-1.4135,-4.9346,0;-1.9781,-.7921,0;-.8955,-1.9945,0;-1.809,-2.4013,0;-1.9135,-3.3958,0;3.3587,-2.9444,0;0,-1,0;-1.1045,-3.9836,0;-1,-1,0;2.5497,-2.3566,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5658,-4.6619,0;1.9361,-4.0518,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8794,-1.6783,0;-2.9026,-5.0386,0;-2.3613,-5.4319,0;-2.9726,-3.5506,0;-3.1793,-4.1869,0;-2.8827,-1.3642,0;-2.8127,-2.0297,0;-1.4658,-5.4319,0;-.9245,-5.0386,0;-1.8236,-.3166,0;-2.4349,-.5887,0;-.9477,-2.4918,0;-1.7051,-1.9122,0;-2.3466,-3.1458,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.9477,-.5027,0;
Duplicates	CHEMBL5186846_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p7.sdf