CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106785_p7 (7193)

Formula C₂₃H₂₂Cl₃N₂

MW 432.8

InChIKey CMTHWWKNGGNXPC-NPRKFIRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 6.81

logP 5.7316

PSA 30.88

MR 123.302

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.10511

PM7_Total_Energy_ev -4286.83502

PM7_Electronic_Energy_ev -38180.12312

PM7_Dipole_Debye 21.84474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 392.48

PM7_COSMO_Volue_cubic_ang 507.39

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -7.829

PM7_Electronigativity_ev 7.829

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 8.198667870518994

OPENEYE_Name [(~{R})-[(1~{S},2~{S})-1-[bis(4-chlorophenyl)methyl]azetidin-2-yl]-(3-chlorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C2CCN2C(c3ccc(cc3)Cl)c4ccc(cc4)Cl)[NH3+]

Canonical_SMILES Clc1ccc(cc1)C(N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccc(cc1)Cl

InChI 1/C23H21Cl3N2/c24-18-8-4-15(5-9-18)23(16-6-10-19(25)11-7-16)28-13-12-21(28)22(27)17-2-1-3-20(26)14-17/h1-11,14,21-23H,12-13,27H2/p+1/fC23H22Cl3N2/h27H/q+1

InChI_3D 1S/C23H21Cl3N2/c24-18-8-4-15(5-9-18)23(16-6-10-19(25)11-7-16)28-13-12-21(28)22(27)17-2-1-3-20(26)14-17/h1-11,14,21-23H,12-13,27H2/p+1/t21-,22+/m0/s1

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,10,11,19,20,12,13,14,15,16,17,18,21,23,22,26,27,28,25,24/E:(4,5,6,7)(8,9,10,11)(15,16)(18,19)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+ClClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s5d6;s2d12;s8d9;s10d11;d7s12;;s19;s19;s13s14;s15s21;s20s21s22;s23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;3.2358,4.4235,0;4.4563,3.1905,0;.0511,3.2129,0;1.2842,4.4335,0;1.9806,-3.7653,0;3.9502,5.1307,0;5.1707,3.8976,0;-.656,3.9273,0;.577,5.1479,0;1.1186,-2.2596,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;4.9213,4.8713,0;-.3967,4.8984,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;5.632,5.5748,0;-1.1002,5.6091,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;2.7533,4.5547,0;4.5826,2.7067,0;-.0801,2.7305,0;1.768,4.5597,0;1.9803,-4.2653,0;3.8218,5.6139,0;5.6526,3.7643,0;-1.1393,3.799,0;.7103,5.6298,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL106785_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.sdf

Formula	C₂₃H₂₂Cl₃N₂
MW	432.8
InChIKey	CMTHWWKNGGNXPC-NPRKFIRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	6.81
logP	5.7316
PSA	30.88
MR	123.302
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.10511
PM7_Total_Energy_ev	-4286.83502
PM7_Electronic_Energy_ev	-38180.12312
PM7_Dipole_Debye	21.84474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	392.48
PM7_COSMO_Volue_cubic_ang	507.39
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-7.829
PM7_Electronigativity_ev	7.829
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	8.198667870518994
OPENEYE_Name	[(~{R})-[(1~{S},2~{S})-1-[bis(4-chlorophenyl)methyl]azetidin-2-yl]-(3-chlorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C2CCN2C(c3ccc(cc3)Cl)c4ccc(cc4)Cl)[NH3+]
Canonical_SMILES	Clc1ccc(cc1)C(N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccc(cc1)Cl
InChI	1/C23H21Cl3N2/c24-18-8-4-15(5-9-18)23(16-6-10-19(25)11-7-16)28-13-12-21(28)22(27)17-2-1-3-20(26)14-17/h1-11,14,21-23H,12-13,27H2/p+1/fC23H22Cl3N2/h27H/q+1
InChI_3D	1S/C23H21Cl3N2/c24-18-8-4-15(5-9-18)23(16-6-10-19(25)11-7-16)28-13-12-21(28)22(27)17-2-1-3-20(26)14-17/h1-11,14,21-23H,12-13,27H2/p+1/t21-,22+/m0/s1
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,10,11,19,20,12,13,14,15,16,17,18,21,23,22,26,27,28,25,24/E:(4,5,6,7)(8,9,10,11)(15,16)(18,19)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+ClClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s5d6;s2d12;s8d9;s10d11;d7s12;;s19;s19;s13s14;s15s21;s20s21s22;s23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;3.2358,4.4235,0;4.4563,3.1905,0;.0511,3.2129,0;1.2842,4.4335,0;1.9806,-3.7653,0;3.9502,5.1307,0;5.1707,3.8976,0;-.656,3.9273,0;.577,5.1479,0;1.1186,-2.2596,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;4.9213,4.8713,0;-.3967,4.8984,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;5.632,5.5748,0;-1.1002,5.6091,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;2.7533,4.5547,0;4.5826,2.7067,0;-.0801,2.7305,0;1.768,4.5597,0;1.9803,-4.2653,0;3.8218,5.6139,0;5.6526,3.7643,0;-1.1393,3.799,0;.7103,5.6298,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL106785_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106785_p7.sdf