CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103277_s0_p7 (3379)

Formula C₁₆H₁₈N

MW 224.32

InChIKey ZPTITOXHTKKBPT-VYAQXEBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 2.3752

PSA 27.64

MR 72.3261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.46483

PM7_Total_Energy_ev -2387.71539

PM7_Electronic_Energy_ev -17084.51087

PM7_Dipole_Debye 15.50224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.09

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 263.12

PM7_COSMO_Volue_cubic_ang 294.58

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 12.09

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -7.8875

PM7_Electronigativity_ev 7.8875

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 7.401862730517549

OPENEYE_Name [(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)[NH3+]

Canonical_SMILES [NH3+][C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1

InChI 1/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/p+1/fC16H18N/h17H/q+1

InChI_3D 1S/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/p+1/t14-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,17/E:(2,3)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;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;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;

Duplicates CHEMBL103277_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.sdf

Formula	C₁₆H₁₈N
MW	224.32
InChIKey	ZPTITOXHTKKBPT-VYAQXEBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	2.3752
PSA	27.64
MR	72.3261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.46483
PM7_Total_Energy_ev	-2387.71539
PM7_Electronic_Energy_ev	-17084.51087
PM7_Dipole_Debye	15.50224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.09
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	263.12
PM7_COSMO_Volue_cubic_ang	294.58
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	12.09
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-7.8875
PM7_Electronigativity_ev	7.8875
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	7.401862730517549
OPENEYE_Name	[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1
InChI	1/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/p+1/fC16H18N/h17H/q+1
InChI_3D	1S/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/p+1/t14-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,17/E:(2,3)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;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;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;
Duplicates	CHEMBL103277_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p7.sdf