CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108894_p7 (9517)

Formula C₂₄H₂₆FN₂

MW 361.48

InChIKey WRBMJDRZZULRBX-LYKMQOAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

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 5.39

logP 4.2189

PSA 30.88

MR 113.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.90363

PM7_Total_Energy_ev -4129.16548

PM7_Electronic_Energy_ev -35721.51587

PM7_Dipole_Debye 7.01371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.908

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 377.16

PM7_COSMO_Volue_cubic_ang 459.43

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 11.908

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -7.8215

PM7_Electronigativity_ev 7.8215

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 7.48511712345528

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(c(c4)F)C)[NH3+]

Canonical_SMILES Cc1ccc(cc1F)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]

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/p+1/fC24H26FN2/h26H/q+1

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/p+1/t22-,23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.8537,-2.2659,0;2.853,-3.2659,0;1.1186,-2.2596,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9806,-3.7653,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;1.9799,-4.7653,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;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;3.2876,-2.0174,0;3.2854,-3.5168,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.4799,-4.7657,0;1.4799,-4.765,0;1.9796,-5.2653,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL108894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.sdf

Formula	C₂₄H₂₆FN₂
MW	361.48
InChIKey	WRBMJDRZZULRBX-LYKMQOAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
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	5.39
logP	4.2189
PSA	30.88
MR	113.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.90363
PM7_Total_Energy_ev	-4129.16548
PM7_Electronic_Energy_ev	-35721.51587
PM7_Dipole_Debye	7.01371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.908
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	377.16
PM7_COSMO_Volue_cubic_ang	459.43
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	11.908
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-7.8215
PM7_Electronigativity_ev	7.8215
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	7.48511712345528
OPENEYE_Name	[(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(3-fluoro-4-methyl-phenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(c(c4)F)C)[NH3+]
Canonical_SMILES	Cc1ccc(cc1F)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]
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/p+1/fC24H26FN2/h26H/q+1
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/p+1/t22-,23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.8537,-2.2659,0;2.853,-3.2659,0;1.1186,-2.2596,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;1.9806,-3.7653,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;1.9799,-4.7653,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;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;3.2876,-2.0174,0;3.2854,-3.5168,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.4799,-4.7657,0;1.4799,-4.765,0;1.9796,-5.2653,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL108894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108894_p7.sdf