CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108904_p0 (9529)

Formula C₂₃H₂₃ClN₂

MW 362.9

InChIKey CITUWUCPAPAZQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 5.58

logP 5.8419

PSA 29.26

MR 112.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.33384

PM7_Total_Energy_ev -3772.95496

PM7_Electronic_Energy_ev -32244.11129

PM7_Dipole_Debye 4.35967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 375.58

PM7_COSMO_Volue_cubic_ang 457.3

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.485043505640127

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Cl)N

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

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

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/t21-,22-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.2521,.4164,0;3.2477,-.4496,0;

Duplicates CHEMBL108904_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.sdf

Formula	C₂₃H₂₃ClN₂
MW	362.9
InChIKey	CITUWUCPAPAZQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	5.58
logP	5.8419
PSA	29.26
MR	112.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.33384
PM7_Total_Energy_ev	-3772.95496
PM7_Electronic_Energy_ev	-32244.11129
PM7_Dipole_Debye	4.35967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	375.58
PM7_COSMO_Volue_cubic_ang	457.3
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.485043505640127
OPENEYE_Name	(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(4-chlorophenyl)methanamine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Cl)N
Canonical_SMILES	Clc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)N
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
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/t21-,22-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.2521,.4164,0;3.2477,-.4496,0;
Duplicates	CHEMBL108904_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108904_p0.sdf