CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103128_s0_p7 (3228)

Formula C₁₉H₂₄N

MW 266.41

InChIKey GACSVYXAPZCTJB-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 171.33328

PM7_Total_Energy_ev -2837.55832

PM7_Electronic_Energy_ev -22533.80365

PM7_Dipole_Debye 14.70511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 316.26

PM7_COSMO_Volue_cubic_ang 359.77

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 7.762033117723156

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

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

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

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

InChI_3D 1S/C19H23N/c1-14-8-10-15(11-9-14)19-13-17(20(2)3)12-16-6-4-5-7-18(16)19/h4-11,17,19H,12-13H2,1-3H3/p+1/t17-,19+/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,7,8,5,6,13,14,12,9,10,16,11,15,20/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;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;;.8679,1.5135,0;.8679,-.4978,0;3.3826,-2.7787,0;4.7123,-1.6642,0;4.0283,-3.5491,0;5.358,-2.4346,0;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;5.6616,-4.1474,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.89,-2.8645,0;4.8829,-1.1942,0;3.8556,-4.0183,0;5.8502,-2.3466,0;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;5.2784,-4.4685,0;6.0448,-3.8262,0;5.9828,-4.5306,0;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 CHEMBL103128_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.sdf

Formula	C₁₉H₂₄N
MW	266.41
InChIKey	GACSVYXAPZCTJB-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	171.33328
PM7_Total_Energy_ev	-2837.55832
PM7_Electronic_Energy_ev	-22533.80365
PM7_Dipole_Debye	14.70511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	316.26
PM7_COSMO_Volue_cubic_ang	359.77
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	7.762033117723156
OPENEYE_Name	dimethyl-[(2~{S},4~{S})-4-(p-tolyl)tetralin-2-yl]ammonium
SMILES	c1ccc2c(c1)CC(CC2c3ccc(cc3)C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H]1Cc2ccccc2[C@@H](C1)c1ccc(cc1)C)C
InChI	1/C19H23N/c1-14-8-10-15(11-9-14)19-13-17(20(2)3)12-16-6-4-5-7-18(16)19/h4-11,17,19H,12-13H2,1-3H3/p+1/fC19H24N/h20H/q+1
InChI_3D	1S/C19H23N/c1-14-8-10-15(11-9-14)19-13-17(20(2)3)12-16-6-4-5-7-18(16)19/h4-11,17,19H,12-13H2,1-3H3/p+1/t17-,19+/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,7,8,5,6,13,14,12,9,10,16,11,15,20/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;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;;.8679,1.5135,0;.8679,-.4978,0;3.3826,-2.7787,0;4.7123,-1.6642,0;4.0283,-3.5491,0;5.358,-2.4346,0;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;5.6616,-4.1474,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.89,-2.8645,0;4.8829,-1.1942,0;3.8556,-4.0183,0;5.8502,-2.3466,0;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;5.2784,-4.4685,0;6.0448,-3.8262,0;5.9828,-4.5306,0;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	CHEMBL103128_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103128_s0_p7.sdf