CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108995_s0_p0 (9635)

Formula C₂₂H₂₉ClN₂

MW 356.94

InChIKey JQEVLYWMVMKITJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

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 6.26

logP 6.3739

PSA 29.26

MR 111.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.80885

PM7_Total_Energy_ev -3731.96755

PM7_Electronic_Energy_ev -32492.19388

PM7_Dipole_Debye 4.66591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 394.77

PM7_COSMO_Volue_cubic_ang 469.84

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.4846618340658164

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

SMILES c1ccc(cc1)C(CCCCC)N2CCC2C(c3cccc(c3)Cl)N

Canonical_SMILES CCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)c1ccccc1

InChI 1/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3

InChI_3D 1S/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/t20-,21+,22-/m1/s1

AuxInfo 1/0/N:16,17,18,1,19,2,3,4,5,6,7,8,20,13,14,9,10,11,12,22,15,21,25,24,23/E:(6,7)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s11s15;s10s20;s14s15s22;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;1.8636,-3.2608,0;2.71,3.9031,0;3.9305,2.67,0;1.8731,-2.2609,0;2.7308,-3.7691,0;3.6082,-2.2723,0;2.9594,2.9294,0;2.741,-1.764,0;3.6075,-3.2774,0;;.0051,.9999,0;.9999,-.0051,0;-1.8018,5.2518,0;-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;4.4702,-3.7831,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;1.4286,-3.5074,0;2.2281,4.0364,0;4.0589,2.1868,0;1.4417,-2.008,0;2.7261,-4.2691,0;4.0421,-2.0239,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-2.1571,4.9001,0;-1.4464,5.6036,0;-2.1535,5.6072,0;-.7429,4.8929,0;-1.4536,4.1894,0;-.0394,4.1821,0;-.7501,3.4787,0;.6641,3.4714,0;-.0466,2.768,0;.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 CHEMBL108995_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.sdf

Formula	C₂₂H₂₉ClN₂
MW	356.94
InChIKey	JQEVLYWMVMKITJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
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	6.26
logP	6.3739
PSA	29.26
MR	111.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.80885
PM7_Total_Energy_ev	-3731.96755
PM7_Electronic_Energy_ev	-32492.19388
PM7_Dipole_Debye	4.66591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	394.77
PM7_COSMO_Volue_cubic_ang	469.84
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.4846618340658164
OPENEYE_Name	(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-phenylhexyl]azetidin-2-yl]methanamine
SMILES	c1ccc(cc1)C(CCCCC)N2CCC2C(c3cccc(c3)Cl)N
Canonical_SMILES	CCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)c1ccccc1
InChI	1/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3
InChI_3D	1S/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/t20-,21+,22-/m1/s1
AuxInfo	1/0/N:16,17,18,1,19,2,3,4,5,6,7,8,20,13,14,9,10,11,12,22,15,21,25,24,23/E:(6,7)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s11s15;s10s20;s14s15s22;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;1.8636,-3.2608,0;2.71,3.9031,0;3.9305,2.67,0;1.8731,-2.2609,0;2.7308,-3.7691,0;3.6082,-2.2723,0;2.9594,2.9294,0;2.741,-1.764,0;3.6075,-3.2774,0;;.0051,.9999,0;.9999,-.0051,0;-1.8018,5.2518,0;-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;4.4702,-3.7831,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;1.4286,-3.5074,0;2.2281,4.0364,0;4.0589,2.1868,0;1.4417,-2.008,0;2.7261,-4.2691,0;4.0421,-2.0239,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-2.1571,4.9001,0;-1.4464,5.6036,0;-2.1535,5.6072,0;-.7429,4.8929,0;-1.4536,4.1894,0;-.0394,4.1821,0;-.7501,3.4787,0;.6641,3.4714,0;-.0466,2.768,0;.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	CHEMBL108995_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p0.sdf