CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110379_s0_p7 (11219)

Formula C₂₁H₂₇ClFN₂

MW 361.91

InChIKey IUNNNLPJQWHQNA-UYOGCUDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 4.7058

PSA 30.88

MR 107.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.51343

PM7_Total_Energy_ev -4041.35499

PM7_Electronic_Energy_ev -34818.12271

PM7_Dipole_Debye 17.13414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.97

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 460.9

PM7_Electron_Affinity_ev 3.97

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -8.0415

PM7_Electronigativity_ev 8.0415

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 7.94126516640059

OPENEYE_Name [(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-(3-fluorophenyl)pentyl]azetidin-2-yl]methyl]ammonium

SMILES c1cc(cc(c1)F)C(CCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]

Canonical_SMILES CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1cccc(c1)F

InChI 1/C21H26ClFN2/c1-2-3-10-19(15-6-5-9-18(23)14-15)25-12-11-20(25)21(24)16-7-4-8-17(22)13-16/h4-9,13-14,19-21H,2-3,10-12,24H2,1H3/p+1/fC21H27ClFN2/h24H/q+1

InChI_3D 1S/C21H26ClFN2/c1-2-3-10-19(15-6-5-9-18(23)14-15)25-12-11-20(25)21(24)16-7-4-8-17(22)13-16/h4-9,13-14,19-21H,2-3,10-12,24H2,1H3/p+1/t19-,20+,21-/m1/s1

AuxInfo 1/1/N:16,17,18,2,1,3,4,6,5,19,13,14,8,7,9,10,12,11,21,15,20,25,24,23,22/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+FClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;;s16;s17;s18;s10s15;s9s19;s14s15s21;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:4.6382,3.3675,0;2.853,-3.2659,0;3.9244,2.667,0;2.8537,-2.2659,0;4.3844,4.3401,0;1.9806,-3.7653,0;2.7056,3.902,0;1.1186,-2.2596,0;2.9594,2.9294,0;1.991,-1.7602,0;3.4168,4.6123,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;1.9999,-.0102,0;1.7157,1.6983,0;1.005,.9948,0;2.9999,-.0153,0;3.1644,5.5799,0;.2412,-3.7615,0;5.1201,3.2342,0;3.2854,-3.5168,0;4.0507,2.1832,0;3.2876,-2.0174,0;4.7413,4.6903,0;1.9803,-4.2653,0;2.2231,4.0332,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.7429,4.8929,0;-1.4536,4.1894,0;-1.45,4.8965,0;-.7501,3.4787,0;-.0394,4.1821,0;-.0466,2.768,0;.6641,3.4714,0;.6569,2.0572,0;1.3676,2.7607,0;2.0024,.4898,0;2.0674,1.3429,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL110379_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.sdf

Formula	C₂₁H₂₇ClFN₂
MW	361.91
InChIKey	IUNNNLPJQWHQNA-UYOGCUDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	4.7058
PSA	30.88
MR	107.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.51343
PM7_Total_Energy_ev	-4041.35499
PM7_Electronic_Energy_ev	-34818.12271
PM7_Dipole_Debye	17.13414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.97
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	460.9
PM7_Electron_Affinity_ev	3.97
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-8.0415
PM7_Electronigativity_ev	8.0415
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	7.94126516640059
OPENEYE_Name	[(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-(3-fluorophenyl)pentyl]azetidin-2-yl]methyl]ammonium
SMILES	c1cc(cc(c1)F)C(CCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]
Canonical_SMILES	CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1cccc(c1)F
InChI	1/C21H26ClFN2/c1-2-3-10-19(15-6-5-9-18(23)14-15)25-12-11-20(25)21(24)16-7-4-8-17(22)13-16/h4-9,13-14,19-21H,2-3,10-12,24H2,1H3/p+1/fC21H27ClFN2/h24H/q+1
InChI_3D	1S/C21H26ClFN2/c1-2-3-10-19(15-6-5-9-18(23)14-15)25-12-11-20(25)21(24)16-7-4-8-17(22)13-16/h4-9,13-14,19-21H,2-3,10-12,24H2,1H3/p+1/t19-,20+,21-/m1/s1
AuxInfo	1/1/N:16,17,18,2,1,3,4,6,5,19,13,14,8,7,9,10,12,11,21,15,20,25,24,23,22/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+FClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;;s16;s17;s18;s10s15;s9s19;s14s15s21;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:4.6382,3.3675,0;2.853,-3.2659,0;3.9244,2.667,0;2.8537,-2.2659,0;4.3844,4.3401,0;1.9806,-3.7653,0;2.7056,3.902,0;1.1186,-2.2596,0;2.9594,2.9294,0;1.991,-1.7602,0;3.4168,4.6123,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;1.9999,-.0102,0;1.7157,1.6983,0;1.005,.9948,0;2.9999,-.0153,0;3.1644,5.5799,0;.2412,-3.7615,0;5.1201,3.2342,0;3.2854,-3.5168,0;4.0507,2.1832,0;3.2876,-2.0174,0;4.7413,4.6903,0;1.9803,-4.2653,0;2.2231,4.0332,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.7429,4.8929,0;-1.4536,4.1894,0;-1.45,4.8965,0;-.7501,3.4787,0;-.0394,4.1821,0;-.0466,2.768,0;.6641,3.4714,0;.6569,2.0572,0;1.3676,2.7607,0;2.0024,.4898,0;2.0674,1.3429,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL110379_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p7.sdf