CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102215_s0_p7 (2377)

Formula C₁₈H₂₁FN

MW 270.37

InChIKey BENDTRBVBYXEFO-KTXWUEPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 2.4169

PSA 4.44

MR 82.0867

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.60906

PM7_Total_Energy_ev -3139.50905

PM7_Electronic_Energy_ev -22839.56597

PM7_Dipole_Debye 16.67028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.096

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 304.51

PM7_COSMO_Volue_cubic_ang 347.63

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 12.096

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -8.0525

PM7_Electronigativity_ev 8.0525

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 8.01814718066032

OPENEYE_Name [(2~{S},4~{S})-4-(4-fluorophenyl)tetralin-2-yl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CC(CC2c3ccc(cc3)F)[NH+](C)C

Canonical_SMILES C[NH+]([C@@H]1Cc2ccccc2[C@@H](C1)c1ccc(cc1)F)C

InChI 1/C18H20FN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/p+1/fC18H21FN/h20H/q+1

InChI_3D 1S/C18H20FN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/p+1/t16-,18+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,12,16,11,15,20,19/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;4.7123,-1.6642,0;3.3826,-2.7787,0;5.358,-2.4346,0;4.0283,-3.5491,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.0192,-3.381,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;5.6616,-4.1474,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;4.8829,-1.1942,0;2.89,-2.8645,0;5.8502,-2.3466,0;3.8556,-4.0183,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;

Duplicates CHEMBL102215_s0_p7;CHEMBL3402667_m2_p7;CHEMBL3402668_m2_p7;CHEMBL3547153_p7;CHEMBL3547154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.sdf

Formula	C₁₈H₂₁FN
MW	270.37
InChIKey	BENDTRBVBYXEFO-KTXWUEPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	2.4169
PSA	4.44
MR	82.0867
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.60906
PM7_Total_Energy_ev	-3139.50905
PM7_Electronic_Energy_ev	-22839.56597
PM7_Dipole_Debye	16.67028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.096
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	304.51
PM7_COSMO_Volue_cubic_ang	347.63
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	12.096
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-8.0525
PM7_Electronigativity_ev	8.0525
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	8.01814718066032
OPENEYE_Name	[(2~{S},4~{S})-4-(4-fluorophenyl)tetralin-2-yl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CC(CC2c3ccc(cc3)F)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H]1Cc2ccccc2[C@@H](C1)c1ccc(cc1)F)C
InChI	1/C18H20FN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/p+1/fC18H21FN/h20H/q+1
InChI_3D	1S/C18H20FN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/p+1/t16-,18+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,12,16,11,15,20,19/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;4.7123,-1.6642,0;3.3826,-2.7787,0;5.358,-2.4346,0;4.0283,-3.5491,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.0192,-3.381,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;5.6616,-4.1474,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;4.8829,-1.1942,0;2.89,-2.8645,0;5.8502,-2.3466,0;3.8556,-4.0183,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;
Duplicates	CHEMBL102215_s0_p7;CHEMBL3402667_m2_p7;CHEMBL3402668_m2_p7;CHEMBL3547153_p7;CHEMBL3547154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102215_s0_p7.sdf