CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104622_s0_p7 (4802)

Formula C₁₉H₂₄N

MW 266.41

InChIKey WUBABGHLEBDGMP-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 4.74

logP 2.6679

PSA 4.44

MR 86.9357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.86343

PM7_Total_Energy_ev -2837.18009

PM7_Electronic_Energy_ev -23202.98547

PM7_Dipole_Debye 12.52629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.069

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 301.83

PM7_COSMO_Volue_cubic_ang 359.07

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 12.069

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -7.9335

PM7_Electronigativity_ev 7.9335

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 7.609771762785637

OPENEYE_Name dimethyl-[(5~{S},7~{S})-5-phenyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-7-yl]ammonium

SMILES c1ccc(cc1)C2c3ccccc3CCC(C2)[NH+](C)C

Canonical_SMILES C[NH+]([C@H]1CCc2c([C@@H](C1)c1ccccc1)cccc2)C

InChI 1/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/p+1/fC19H24N/h20H/q+1

InChI_3D 1S/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/p+1/t17-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,17,12,16,20/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;;s10s12s15;s14s15;;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;3.9567,-.5076,0;3.9596,.4979,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0837,-1.0052,0;3.0895,1.006,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-1.9922,-.3058,0;-2.1531,-1.7108,0;-1.3701,-1.0887,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;4.3887,-.7594,0;4.3936,.7462,0;1.734,3.5159,0;-.6128,2.3909,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.391,.3116,0;-1.6008,.0053,0;-2.3837,-.6168,0;-2.3033,.0857,0;-2.4641,-1.3193,0;-1.842,-2.1023,0;-2.5445,-2.0219,0;-1.0591,-1.4802,0;

Duplicates CHEMBL104622_s0_p7;CHEMBL126771_p7;CHEMBL126821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.sdf

Formula	C₁₉H₂₄N
MW	266.41
InChIKey	WUBABGHLEBDGMP-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	4.74
logP	2.6679
PSA	4.44
MR	86.9357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.86343
PM7_Total_Energy_ev	-2837.18009
PM7_Electronic_Energy_ev	-23202.98547
PM7_Dipole_Debye	12.52629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.069
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	301.83
PM7_COSMO_Volue_cubic_ang	359.07
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	12.069
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-7.9335
PM7_Electronigativity_ev	7.9335
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	7.609771762785637
OPENEYE_Name	dimethyl-[(5~{S},7~{S})-5-phenyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-7-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CCC(C2)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H]1CCc2c([C@@H](C1)c1ccccc1)cccc2)C
InChI	1/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/p+1/fC19H24N/h20H/q+1
InChI_3D	1S/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/p+1/t17-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,17,12,16,20/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;;s10s12s15;s14s15;;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;3.9567,-.5076,0;3.9596,.4979,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0837,-1.0052,0;3.0895,1.006,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-1.9922,-.3058,0;-2.1531,-1.7108,0;-1.3701,-1.0887,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;4.3887,-.7594,0;4.3936,.7462,0;1.734,3.5159,0;-.6128,2.3909,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.391,.3116,0;-1.6008,.0053,0;-2.3837,-.6168,0;-2.3033,.0857,0;-2.4641,-1.3193,0;-1.842,-2.1023,0;-2.5445,-2.0219,0;-1.0591,-1.4802,0;
Duplicates	CHEMBL104622_s0_p7;CHEMBL126771_p7;CHEMBL126821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p7.sdf