CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110379_s0_p0 (11218)

Formula C₂₁H₂₆ClFN₂

MW 360.9

InChIKey IUNNNLPJQWHQNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 6.1229

PSA 29.26

MR 106.723

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.96768

PM7_Total_Energy_ev -4034.39175

PM7_Electronic_Energy_ev -34368.19475

PM7_Dipole_Debye 2.24926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 359.4

PM7_COSMO_Volue_cubic_ang 459.26

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.393694885361552

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

SMILES c1cc(cc(c1)F)C(CCCC)N2CCC2C(c3cccc(c3)Cl)N

Canonical_SMILES CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)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

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/t19-,20+,21-/m1/s1

AuxInfo 1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.6382,3.3675,0;3.603,-3.2697,0;3.9244,2.667,0;3.6037,-2.2697,0;4.3844,4.3401,0;2.7306,-3.7691,0;2.7056,3.902,0;1.8686,-2.2634,0;2.9594,2.9294,0;2.741,-1.764,0;3.4168,4.6123,0;1.859,-3.2685,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;2.7499,-.014,0;1.7157,1.6983,0;1.005,.9948,0;3.7499,-.0191,0;3.1644,5.5799,0;.9912,-3.7654,0;5.1201,3.2342,0;4.0354,-3.5207,0;4.0507,2.1832,0;4.0376,-2.0213,0;4.7413,4.6903,0;2.7303,-4.2691,0;2.2231,4.0332,0;1.4372,-2.0106,0;-.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;2.7524,.486,0;2.0674,1.3429,0;4.0021,.4126,0;3.9977,-.4534,0;

Duplicates CHEMBL110379_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.sdf

Formula	C₂₁H₂₆ClFN₂
MW	360.9
InChIKey	IUNNNLPJQWHQNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	6.1229
PSA	29.26
MR	106.723
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.96768
PM7_Total_Energy_ev	-4034.39175
PM7_Electronic_Energy_ev	-34368.19475
PM7_Dipole_Debye	2.24926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	359.4
PM7_COSMO_Volue_cubic_ang	459.26
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.393694885361552
OPENEYE_Name	(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
SMILES	c1cc(cc(c1)F)C(CCCC)N2CCC2C(c3cccc(c3)Cl)N
Canonical_SMILES	CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)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
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/t19-,20+,21-/m1/s1
AuxInfo	1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.6382,3.3675,0;3.603,-3.2697,0;3.9244,2.667,0;3.6037,-2.2697,0;4.3844,4.3401,0;2.7306,-3.7691,0;2.7056,3.902,0;1.8686,-2.2634,0;2.9594,2.9294,0;2.741,-1.764,0;3.4168,4.6123,0;1.859,-3.2685,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;2.7499,-.014,0;1.7157,1.6983,0;1.005,.9948,0;3.7499,-.0191,0;3.1644,5.5799,0;.9912,-3.7654,0;5.1201,3.2342,0;4.0354,-3.5207,0;4.0507,2.1832,0;4.0376,-2.0213,0;4.7413,4.6903,0;2.7303,-4.2691,0;2.2231,4.0332,0;1.4372,-2.0106,0;-.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;2.7524,.486,0;2.0674,1.3429,0;4.0021,.4126,0;3.9977,-.4534,0;
Duplicates	CHEMBL110379_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110379_s0_p0.sdf