CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103775_s0_p7 (3884)

Formula C₁₉H₂₄N

MW 266.41

InChIKey PPQJESFHSZPEOS-RVNIVXIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

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 4.54

logP 2.5862

PSA 4.44

MR 87.0947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.73734

PM7_Total_Energy_ev -2837.46752

PM7_Electronic_Energy_ev -22896.77637

PM7_Dipole_Debye 14.53362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.742

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 310.6

PM7_COSMO_Volue_cubic_ang 362.55

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.742

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.82

PM7_Electronigativity_ev 7.82

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.796073431922489

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

SMILES c1ccc2c(c1)CC(CC2c3ccccc3C)[NH+](C)C

Canonical_SMILES Cc1ccccc1[C@@H]1C[C@@H](Cc2c1cccc2)[NH+](C)C

InChI 1/C19H23N/c1-14-8-4-6-10-17(14)19-13-16(20(2)3)12-15-9-5-7-11-18(15)19/h4-11,16,19H,12-13H2,1-3H3/p+1/fC19H24N/h20H/q+1

InChI_3D 1S/C19H23N/c1-14-8-4-6-10-17(14)19-13-16(20(2)3)12-15-9-5-7-11-18(15)19/h4-11,16,19H,12-13H2,1-3H3/p+1/t16-,19+/m1/s1

AuxInfo 1/1/N:17,18,19,4,1,3,2,8,5,7,6,13,14,12,9,16,11,10,15,20/E:(2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;s12;;;s16s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.3964,-2.9594,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;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;2.4844,-3.4516,0;2.3084,-2.4672,0;1.9042,-3.0474,0;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 CHEMBL103775_s0_p7;CHEMBL3402685_m2_p7;CHEMBL3402686_m2_p7;CHEMBL3547018_p7;CHEMBL3547178_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.sdf

Formula	C₁₉H₂₄N
MW	266.41
InChIKey	PPQJESFHSZPEOS-RVNIVXIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
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	4.54
logP	2.5862
PSA	4.44
MR	87.0947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.73734
PM7_Total_Energy_ev	-2837.46752
PM7_Electronic_Energy_ev	-22896.77637
PM7_Dipole_Debye	14.53362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.742
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	310.6
PM7_COSMO_Volue_cubic_ang	362.55
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.742
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.82
PM7_Electronigativity_ev	7.82
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.796073431922489
OPENEYE_Name	dimethyl-[(2~{S},4~{S})-4-(o-tolyl)tetralin-2-yl]ammonium
SMILES	c1ccc2c(c1)CC(CC2c3ccccc3C)[NH+](C)C
Canonical_SMILES	Cc1ccccc1[C@@H]1C[C@@H](Cc2c1cccc2)[NH+](C)C
InChI	1/C19H23N/c1-14-8-4-6-10-17(14)19-13-16(20(2)3)12-15-9-5-7-11-18(15)19/h4-11,16,19H,12-13H2,1-3H3/p+1/fC19H24N/h20H/q+1
InChI_3D	1S/C19H23N/c1-14-8-4-6-10-17(14)19-13-16(20(2)3)12-15-9-5-7-11-18(15)19/h4-11,16,19H,12-13H2,1-3H3/p+1/t16-,19+/m1/s1
AuxInfo	1/1/N:17,18,19,4,1,3,2,8,5,7,6,13,14,12,9,16,11,10,15,20/E:(2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;s12;;;s16s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.3964,-2.9594,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;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;2.4844,-3.4516,0;2.3084,-2.4672,0;1.9042,-3.0474,0;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	CHEMBL103775_s0_p7;CHEMBL3402685_m2_p7;CHEMBL3402686_m2_p7;CHEMBL3547018_p7;CHEMBL3547178_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103775_s0_p7.sdf