CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100652_s0_p7 (701)

Formula C₂₁H₂₈ClN₂O

MW 359.92

InChIKey MCXVQEGECPBTDZ-BAOIJNKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

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 1

XLogP3 0

XLogP 5.09

logP 5.5115

PSA 30.47

MR 107.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.22835

PM7_Total_Energy_ev -3884.30102

PM7_Electronic_Energy_ev -34213.1648

PM7_Dipole_Debye 10.66043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.092

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 372.99

PM7_COSMO_Volue_cubic_ang 448.96

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 12.092

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -7.7745

PM7_Electronigativity_ev 7.7745

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 6.999751042269832

OPENEYE_Name 3-~{tert}-butyl-5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]isoxazole

SMILES c1cc(ccc1C2CC3CCC(C2c4cc(no4)C(C)(C)C)[NH+]3C)Cl

Canonical_SMILES C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)c1ccc(cc1)Cl)c1onc(c1)C(C)(C)C

InChI 1/C21H27ClN2O/c1-21(2,3)19-12-18(25-23-19)20-16(13-5-7-14(22)8-6-13)11-15-9-10-17(20)24(15)4/h5-8,12,15-17,20H,9-11H2,1-4H3/p+1/fC21H28ClN2O/h24H/q+1

InChI_3D 1S/C21H27ClN2O/c1-21(2,3)19-12-18(25-23-19)20-16(13-5-7-14(22)8-6-13)11-15-9-10-17(20)24(15)4/h5-8,12,15-17,20H,9-11H2,1-4H3/p+1/t15-,16-,17+,20-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,10,11,12,5,6,7,15,13,16,8,9,14,21,25,22,23,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s6s12;s8s13;s10s12;s11s14;;;;;s9s17s18s19;d9;s15s16s20;s8s22;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.8749,-.4469,0;.9876,-.1572,0;2.973,-.4732,0;-.9801,-.0004,0;-1.7239,-1.437,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-3.148,-2.8413,0;-3.1381,-1.4271,0;-1.7338,-2.8511,0;-2.8595,4.2911,0;-2.4359,-2.1391,0;-.736,-1.6017,0;-1.9728,3.8288,0;-.2744,-.7095,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.3187,-.2167,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.7969,-3.1973,0;-3.499,-2.4852,0;-3.504,-3.1923,0;-2.7821,-1.076,0;-3.4892,-1.0711,0;-3.4941,-1.7781,0;-2.0898,-3.2022,0;-1.3778,-2.5001,0;-1.3827,-3.2071,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates CHEMBL100652_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.sdf

Formula	C₂₁H₂₈ClN₂O
MW	359.92
InChIKey	MCXVQEGECPBTDZ-BAOIJNKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
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	1
XLogP3	0
XLogP	5.09
logP	5.5115
PSA	30.47
MR	107.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.22835
PM7_Total_Energy_ev	-3884.30102
PM7_Electronic_Energy_ev	-34213.1648
PM7_Dipole_Debye	10.66043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.092
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	372.99
PM7_COSMO_Volue_cubic_ang	448.96
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	12.092
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-7.7745
PM7_Electronigativity_ev	7.7745
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	6.999751042269832
OPENEYE_Name	3-~{tert}-butyl-5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]isoxazole
SMILES	c1cc(ccc1C2CC3CCC(C2c4cc(no4)C(C)(C)C)[NH+]3C)Cl
Canonical_SMILES	C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)c1ccc(cc1)Cl)c1onc(c1)C(C)(C)C
InChI	1/C21H27ClN2O/c1-21(2,3)19-12-18(25-23-19)20-16(13-5-7-14(22)8-6-13)11-15-9-10-17(20)24(15)4/h5-8,12,15-17,20H,9-11H2,1-4H3/p+1/fC21H28ClN2O/h24H/q+1
InChI_3D	1S/C21H27ClN2O/c1-21(2,3)19-12-18(25-23-19)20-16(13-5-7-14(22)8-6-13)11-15-9-10-17(20)24(15)4/h5-8,12,15-17,20H,9-11H2,1-4H3/p+1/t15-,16-,17+,20-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,10,11,12,5,6,7,15,13,16,8,9,14,21,25,22,23,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s6s12;s8s13;s10s12;s11s14;;;;;s9s17s18s19;d9;s15s16s20;s8s22;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.8749,-.4469,0;.9876,-.1572,0;2.973,-.4732,0;-.9801,-.0004,0;-1.7239,-1.437,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-3.148,-2.8413,0;-3.1381,-1.4271,0;-1.7338,-2.8511,0;-2.8595,4.2911,0;-2.4359,-2.1391,0;-.736,-1.6017,0;-1.9728,3.8288,0;-.2744,-.7095,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.3187,-.2167,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.7969,-3.1973,0;-3.499,-2.4852,0;-3.504,-3.1923,0;-2.7821,-1.076,0;-3.4892,-1.0711,0;-3.4941,-1.7781,0;-2.0898,-3.2022,0;-1.3778,-2.5001,0;-1.3827,-3.2071,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	CHEMBL100652_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100652_s0_p7.sdf