CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106155_s0_p7 (6464)

Formula C₂₃H₃₂ClN₂

MW 371.97

InChIKey PYVYQSFRPHLGSU-SSMJMTTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 6

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 6.75

logP 5.3469

PSA 30.88

MR 117.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.22948

PM7_Total_Energy_ev -3889.35144

PM7_Electronic_Energy_ev -34672.03294

PM7_Dipole_Debye 6.9525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.566

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 416.75

PM7_COSMO_Volue_cubic_ang 493.3

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 12.566

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -8.1825

PM7_Electronigativity_ev 8.1825

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 7.636968889015627

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

SMILES c1ccc(cc1)C(CCCCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]

Canonical_SMILES CCCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccccc1

InChI 1/C23H31ClN2/c1-2-3-4-8-14-21(18-10-6-5-7-11-18)26-16-15-22(26)23(25)19-12-9-13-20(24)17-19/h5-7,9-13,17,21-23H,2-4,8,14-16,25H2,1H3/p+1/fC23H32ClN2/h25H/q+1

InChI_3D 1S/C23H31ClN2/c1-2-3-4-8-14-21(18-10-6-5-7-11-18)26-16-15-22(26)23(25)19-12-9-13-20(24)17-19/h5-7,9-13,17,21-23H,2-4,8,14-16,25H2,1H3/p+1/t21-,22+,23-/m1/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,20,4,5,6,7,8,21,13,14,9,10,11,12,23,15,22,26,25,24/E:(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s20;s11s15;s10s21;s14s15s23;s22;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;s21;s22;s23;s25;s25;s25;/rC:4.9213,4.8713,0;3.9574,5.1379,0;5.178,3.9048,0;2.853,-3.2659,0;3.243,4.4307,0;4.4636,3.1976,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;3.4925,3.457,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.9722,6.4901,0;-1.2687,5.7794,0;-.5652,5.0687,0;.1383,4.358,0;.8418,3.6473,0;1.5452,2.9366,0;1.9999,-.0102,0;2.2487,2.2259,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;5.2766,5.2231,0;3.8312,5.6217,0;5.6605,3.7736,0;3.2854,-3.5168,0;2.7611,4.564,0;4.5919,2.7144,0;3.2876,-2.0174,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-1.6169,6.8419,0;-2.3276,6.1384,0;-2.324,6.8455,0;-1.6241,5.4277,0;-.9134,6.1312,0;-.2099,5.4205,0;-.9206,4.717,0;.4936,4.7098,0;-.2171,4.0063,0;.4864,3.2956,0;1.1971,3.9991,0;1.1899,2.5849,0;1.9006,3.2884,0;2.0024,.4898,0;2.6005,1.8706,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL106155_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.sdf

Formula	C₂₃H₃₂ClN₂
MW	371.97
InChIKey	PYVYQSFRPHLGSU-SSMJMTTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	6
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	6.75
logP	5.3469
PSA	30.88
MR	117.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.22948
PM7_Total_Energy_ev	-3889.35144
PM7_Electronic_Energy_ev	-34672.03294
PM7_Dipole_Debye	6.9525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.566
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	416.75
PM7_COSMO_Volue_cubic_ang	493.3
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	12.566
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-8.1825
PM7_Electronigativity_ev	8.1825
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	7.636968889015627
OPENEYE_Name	[(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-phenylheptyl]azetidin-2-yl]methyl]ammonium
SMILES	c1ccc(cc1)C(CCCCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]
Canonical_SMILES	CCCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccccc1
InChI	1/C23H31ClN2/c1-2-3-4-8-14-21(18-10-6-5-7-11-18)26-16-15-22(26)23(25)19-12-9-13-20(24)17-19/h5-7,9-13,17,21-23H,2-4,8,14-16,25H2,1H3/p+1/fC23H32ClN2/h25H/q+1
InChI_3D	1S/C23H31ClN2/c1-2-3-4-8-14-21(18-10-6-5-7-11-18)26-16-15-22(26)23(25)19-12-9-13-20(24)17-19/h5-7,9-13,17,21-23H,2-4,8,14-16,25H2,1H3/p+1/t21-,22+,23-/m1/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,20,4,5,6,7,8,21,13,14,9,10,11,12,23,15,22,26,25,24/E:(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s20;s11s15;s10s21;s14s15s23;s22;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;s21;s22;s23;s25;s25;s25;/rC:4.9213,4.8713,0;3.9574,5.1379,0;5.178,3.9048,0;2.853,-3.2659,0;3.243,4.4307,0;4.4636,3.1976,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;3.4925,3.457,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.9722,6.4901,0;-1.2687,5.7794,0;-.5652,5.0687,0;.1383,4.358,0;.8418,3.6473,0;1.5452,2.9366,0;1.9999,-.0102,0;2.2487,2.2259,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;5.2766,5.2231,0;3.8312,5.6217,0;5.6605,3.7736,0;3.2854,-3.5168,0;2.7611,4.564,0;4.5919,2.7144,0;3.2876,-2.0174,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-1.6169,6.8419,0;-2.3276,6.1384,0;-2.324,6.8455,0;-1.6241,5.4277,0;-.9134,6.1312,0;-.2099,5.4205,0;-.9206,4.717,0;.4936,4.7098,0;-.2171,4.0063,0;.4864,3.2956,0;1.1971,3.9991,0;1.1899,2.5849,0;1.9006,3.2884,0;2.0024,.4898,0;2.6005,1.8706,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL106155_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106155_s0_p7.sdf