CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108894_p0 (9516)

Formula C₂₄H₂₅FN₂

MW 360.47

InChIKey WRBMJDRZZULRBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

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 5.39

logP 5.636

PSA 29.26

MR 111.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.94

PM7_Total_Energy_ev -4121.73055

PM7_Electronic_Energy_ev -34891.18069

PM7_Dipole_Debye 3.50709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 380.82

PM7_COSMO_Volue_cubic_ang 462.89

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.3326183953033266

OPENEYE_Name (~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(3-fluoro-4-methyl-phenyl)methanamine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(c(c4)F)C)N

Canonical_SMILES N[C@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)c1ccc(c(c1)F)C

InChI 1/C24H25FN2/c1-17-12-13-20(16-21(17)25)23(26)22-14-15-27(22)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,22-24H,14-15,26H2,1H3

InChI_3D 1S/C24H25FN2/c1-17-12-13-20(16-21(17)25)23(26)22-14-15-27(22)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,22-24H,14-15,26H2,1H3/t22-,23-/m0/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,12,11,19,20,13,17,14,15,16,18,21,24,23,27,26,25/E:(2,3)(4,5,6,7)(8,9,10,11)(18,19)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;s19;s19;s17;s14s15;s16s21;s20s21s23;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;/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;1.1231,-2.257,0;1.1136,-3.257,0;2.8582,-2.2685,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9809,-3.7653,0;2.8575,-3.2736,0;;.0051,.9999,0;.9999,-.0051,0;1.9714,-4.7653,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;3.7203,-3.7793,0;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;.6917,-2.0042,0;.6786,-3.5035,0;3.2921,-2.02,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.4714,-4.7605,0;2.4713,-4.77,0;1.9666,-5.2652,0;2.6005,1.8706,0;2.0024,.4898,0;3.2521,.4164,0;3.2477,-.4496,0;

Duplicates CHEMBL108894_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.sdf

Formula	C₂₄H₂₅FN₂
MW	360.47
InChIKey	WRBMJDRZZULRBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
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	5.39
logP	5.636
PSA	29.26
MR	111.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.94
PM7_Total_Energy_ev	-4121.73055
PM7_Electronic_Energy_ev	-34891.18069
PM7_Dipole_Debye	3.50709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	380.82
PM7_COSMO_Volue_cubic_ang	462.89
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.3326183953033266
OPENEYE_Name	(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(3-fluoro-4-methyl-phenyl)methanamine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(c(c4)F)C)N
Canonical_SMILES	N[C@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)c1ccc(c(c1)F)C
InChI	1/C24H25FN2/c1-17-12-13-20(16-21(17)25)23(26)22-14-15-27(22)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,22-24H,14-15,26H2,1H3
InChI_3D	1S/C24H25FN2/c1-17-12-13-20(16-21(17)25)23(26)22-14-15-27(22)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,22-24H,14-15,26H2,1H3/t22-,23-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,12,11,19,20,13,17,14,15,16,18,21,24,23,27,26,25/E:(2,3)(4,5,6,7)(8,9,10,11)(18,19)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;s19;s19;s17;s14s15;s16s21;s20s21s23;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;/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;1.1231,-2.257,0;1.1136,-3.257,0;2.8582,-2.2685,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9809,-3.7653,0;2.8575,-3.2736,0;;.0051,.9999,0;.9999,-.0051,0;1.9714,-4.7653,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;3.7203,-3.7793,0;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;.6917,-2.0042,0;.6786,-3.5035,0;3.2921,-2.02,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.4714,-4.7605,0;2.4713,-4.77,0;1.9666,-5.2652,0;2.6005,1.8706,0;2.0024,.4898,0;3.2521,.4164,0;3.2477,-.4496,0;
Duplicates	CHEMBL108894_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p0.sdf