CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108904_p7 (9530)

Formula C₂₃H₂₄ClN₂

MW 363.91

InChIKey CITUWUCPAPAZQE-IMECENJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

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 5.58

logP 4.4248

PSA 30.88

MR 113.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.32305

PM7_Total_Energy_ev -3780.30439

PM7_Electronic_Energy_ev -32993.53005

PM7_Dipole_Debye 5.3243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 455.05

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -7.918

PM7_Electronigativity_ev 7.918

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 7.763091134224863

OPENEYE_Name [(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(4-chlorophenyl)methyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Cl)[NH3+]

Canonical_SMILES Clc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]

InChI 1/C23H23ClN2/c24-20-13-11-17(12-14-20)22(25)21-15-16-26(21)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21-23H,15-16,25H2/p+1/fC23H24ClN2/h25H/q+1

InChI_3D 1S/C23H23ClN2/c24-20-13-11-17(12-14-20)22(25)21-15-16-26(21)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21-23H,15-16,25H2/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,15,16,18,21,23,22,26,25,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;s19;s19;s15s16;s17s21;s20s21s22;s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;2.8559,-2.2621,0;1.1209,-2.2532,0;2.8508,-3.2673,0;1.1158,-3.2584,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9807,-3.7706,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;1.9756,-4.7705,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;3.2898,-2.0137,0;.6896,-2.0004,0;3.2833,-3.5182,0;.6808,-3.5049,0;-.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 CHEMBL108904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.sdf

Formula	C₂₃H₂₄ClN₂
MW	363.91
InChIKey	CITUWUCPAPAZQE-IMECENJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
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	5.58
logP	4.4248
PSA	30.88
MR	113.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.32305
PM7_Total_Energy_ev	-3780.30439
PM7_Electronic_Energy_ev	-32993.53005
PM7_Dipole_Debye	5.3243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	455.05
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-7.918
PM7_Electronigativity_ev	7.918
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	7.763091134224863
OPENEYE_Name	[(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(4-chlorophenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Cl)[NH3+]
Canonical_SMILES	Clc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]
InChI	1/C23H23ClN2/c24-20-13-11-17(12-14-20)22(25)21-15-16-26(21)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21-23H,15-16,25H2/p+1/fC23H24ClN2/h25H/q+1
InChI_3D	1S/C23H23ClN2/c24-20-13-11-17(12-14-20)22(25)21-15-16-26(21)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21-23H,15-16,25H2/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,15,16,18,21,23,22,26,25,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;s19;s19;s15s16;s17s21;s20s21s22;s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;2.8559,-2.2621,0;1.1209,-2.2532,0;2.8508,-3.2673,0;1.1158,-3.2584,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9807,-3.7706,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;1.9756,-4.7705,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;3.2898,-2.0137,0;.6896,-2.0004,0;3.2833,-3.5182,0;.6808,-3.5049,0;-.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	CHEMBL108904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p7.sdf