CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196190_p7 (2538944)

Formula C₂₀H₂₈ClN₂O

MW 347.91

InChIKey AZIXKHVFMLMEBG-AFOMJVRYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.3296

PSA 24.75

MR 107.39

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.34347

PM7_Total_Energy_ev -3763.49374

PM7_Electronic_Energy_ev -31998.13112

PM7_Dipole_Debye 7.38931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.577

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 366.05

PM7_COSMO_Volue_cubic_ang 440.45

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 12.577

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -8.2575

PM7_Electronigativity_ev 8.2575

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 7.892847117721958

OPENEYE_Name (1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclohexyl-7-aza-1-azoniaspiro[4.4]nonan-6-one

SMILES c1cc(ccc1C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCCC1

InChI 1/C20H27ClN2O/c21-17-9-7-16(8-10-17)15-22-13-4-11-20(22)12-14-23(19(20)24)18-5-2-1-3-6-18/h7-10,18H,1-6,11-15H2/p+1/fC20H28ClN2O/h22H/q+1

InChI_3D 1S/C20H27ClN2O/c21-17-9-7-16(8-10-17)15-22-13-4-11-20(22)12-14-23(19(20)24)18-5-2-1-3-6-18/h7-10,18H,1-6,11-15H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,14,15,16,17,20,5,6,18,7,19,24,22,21,23/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s9;s10;s11;;s11;s15;s12s13;s7s14s15;s5;s7s17s18;s16s19s20;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s22;/rC:-1.1424,3.9288,0;.4462,4.6265,0;-1.5466,4.8492,0;.0419,5.5468,0;-.1481,3.8222,0;-.9565,5.6628,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-1.3586,6.5784,0;-1.4377,3.5254,0;.9431,4.571,0;-2.0437,4.9025,0;.3391,5.949,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;

Duplicates CHEMBL5196190_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.sdf

Formula	C₂₀H₂₈ClN₂O
MW	347.91
InChIKey	AZIXKHVFMLMEBG-AFOMJVRYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.3296
PSA	24.75
MR	107.39
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.34347
PM7_Total_Energy_ev	-3763.49374
PM7_Electronic_Energy_ev	-31998.13112
PM7_Dipole_Debye	7.38931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.577
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	366.05
PM7_COSMO_Volue_cubic_ang	440.45
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	12.577
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-8.2575
PM7_Electronigativity_ev	8.2575
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	7.892847117721958
OPENEYE_Name	(1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclohexyl-7-aza-1-azoniaspiro[4.4]nonan-6-one
SMILES	c1cc(ccc1C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCCC1
InChI	1/C20H27ClN2O/c21-17-9-7-16(8-10-17)15-22-13-4-11-20(22)12-14-23(19(20)24)18-5-2-1-3-6-18/h7-10,18H,1-6,11-15H2/p+1/fC20H28ClN2O/h22H/q+1
InChI_3D	1S/C20H27ClN2O/c21-17-9-7-16(8-10-17)15-22-13-4-11-20(22)12-14-23(19(20)24)18-5-2-1-3-6-18/h7-10,18H,1-6,11-15H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,14,15,16,17,20,5,6,18,7,19,24,22,21,23/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s9;s10;s11;;s11;s15;s12s13;s7s14s15;s5;s7s17s18;s16s19s20;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s22;/rC:-1.1424,3.9288,0;.4462,4.6265,0;-1.5466,4.8492,0;.0419,5.5468,0;-.1481,3.8222,0;-.9565,5.6628,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-1.3586,6.5784,0;-1.4377,3.5254,0;.9431,4.571,0;-2.0437,4.9025,0;.3391,5.949,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;
Duplicates	CHEMBL5196190_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196190_p7.sdf