CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16804_s0_p7 (5912)

Formula C₁₆H₁₈N

MW 224.32

InChIKey YRYCIFUZSUMAAY-VYAQXEBSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6591

PSA 16.61

MR 76.0404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.09773

PM7_Total_Energy_ev -2387.88096

PM7_Electronic_Energy_ev -16923.0134

PM7_Dipole_Debye 5.10863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.891

PM7_LUMO_Energy_ev -3.54

PM7_COSMO_Area_square_ang 264.94

PM7_COSMO_Volue_cubic_ang 292.79

PM7_Electron_Affinity_ev 3.54

PM7_Ionization_Energy_ev 12.891

PM7_Energy_Gap_ev 9.351

PM7_Global_Hardness_ev 4.6755

PM7_Global_Softness_ev 0.21388086835632553

PM7_Chemical_Potential_ev -8.2155

PM7_Electronigativity_ev 8.2155

PM7_Back_Donation_Energy_ev -1.168875

PM7_Electrophilicity_ev 7.217884744947065

OPENEYE_Name (1~{S})-1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1ccc(cc1)CC2c3ccccc3CC[NH2+]2

Canonical_SMILES c1ccc(cc1)C[C@@H]1[NH2+]CCc2c1cccc2

InChI 1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1/fC16H18N/h17H/q+1

InChI_3D 1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,13,14,16,12,10,11,15,17/E:(2,3)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;s12s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:-.441,5.1645,0;;0,1.0089,0;.5436,5.3393,0;-.7874,4.2264,0;.8707,-.4993,0;.8707,1.5185,0;1.1884,4.5682,0;-.1427,3.4553,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;3.4848,1.0014,0;-.7618,5.5481,0;-.4326,-.2506,0;-.4338,1.2576,0;.7147,5.8091,0;-1.2801,4.1412,0;.8712,-.9993,0;.8707,2.0185,0;1.6807,4.6556,0;-.3159,2.9862,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates ChEBI16804_s0_p7;ChEBI57902_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.sdf

Formula	C₁₆H₁₈N
MW	224.32
InChIKey	YRYCIFUZSUMAAY-VYAQXEBSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6591
PSA	16.61
MR	76.0404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.09773
PM7_Total_Energy_ev	-2387.88096
PM7_Electronic_Energy_ev	-16923.0134
PM7_Dipole_Debye	5.10863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.891
PM7_LUMO_Energy_ev	-3.54
PM7_COSMO_Area_square_ang	264.94
PM7_COSMO_Volue_cubic_ang	292.79
PM7_Electron_Affinity_ev	3.54
PM7_Ionization_Energy_ev	12.891
PM7_Energy_Gap_ev	9.351
PM7_Global_Hardness_ev	4.6755
PM7_Global_Softness_ev	0.21388086835632553
PM7_Chemical_Potential_ev	-8.2155
PM7_Electronigativity_ev	8.2155
PM7_Back_Donation_Energy_ev	-1.168875
PM7_Electrophilicity_ev	7.217884744947065
OPENEYE_Name	(1~{S})-1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1ccc(cc1)CC2c3ccccc3CC[NH2+]2
Canonical_SMILES	c1ccc(cc1)C[C@@H]1[NH2+]CCc2c1cccc2
InChI	1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1/fC16H18N/h17H/q+1
InChI_3D	1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,13,14,16,12,10,11,15,17/E:(2,3)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;s12s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:-.441,5.1645,0;;0,1.0089,0;.5436,5.3393,0;-.7874,4.2264,0;.8707,-.4993,0;.8707,1.5185,0;1.1884,4.5682,0;-.1427,3.4553,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;3.4848,1.0014,0;-.7618,5.5481,0;-.4326,-.2506,0;-.4338,1.2576,0;.7147,5.8091,0;-1.2801,4.1412,0;.8712,-.9993,0;.8707,2.0185,0;1.6807,4.6556,0;-.3159,2.9862,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	ChEBI16804_s0_p7;ChEBI57902_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p7.sdf