CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15979_s0_p7 (5315)

Formula C₁₇H₂₀N

MW 238.35

InChIKey VKRKVLLLTIHDEF-ABEQZTJWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 3.73

logP 3.6104

PSA 4.44

MR 80.9417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.37935

PM7_Total_Energy_ev -2537.65192

PM7_Electronic_Energy_ev -19409.57774

PM7_Dipole_Debye 6.89961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.713

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 269.39

PM7_COSMO_Volue_cubic_ang 320.05

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 12.713

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -8.16

PM7_Electronigativity_ev 8.16

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 7.312277619152208

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

SMILES c1ccc(cc1)CC2c3ccccc3CC[NH+]2C

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1Cc1ccccc1)cccc2

InChI 1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1/fC17H20N/h18H/q+1

InChI_3D 1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:16,1,4,5,2,3,8,9,6,7,13,14,17,12,10,11,15,18/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;;s12s15;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;/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;3.8322,1.9391,0;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;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;2.3546,2.6004,0;1.5875,1.9589,0;3.9768,.9121,0;

Duplicates ChEBI15979_s0_p7;ChEBI48351_p7;ChEBI48352_p7;ChEBI57598_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.sdf

Formula	C₁₇H₂₀N
MW	238.35
InChIKey	VKRKVLLLTIHDEF-ABEQZTJWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	3.73
logP	3.6104
PSA	4.44
MR	80.9417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.37935
PM7_Total_Energy_ev	-2537.65192
PM7_Electronic_Energy_ev	-19409.57774
PM7_Dipole_Debye	6.89961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.713
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	269.39
PM7_COSMO_Volue_cubic_ang	320.05
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	12.713
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-8.16
PM7_Electronigativity_ev	8.16
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	7.312277619152208
OPENEYE_Name	(1~{S},2~{S})-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1ccc(cc1)CC2c3ccccc3CC[NH+]2C
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1Cc1ccccc1)cccc2
InChI	1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1/fC17H20N/h18H/q+1
InChI_3D	1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,1,4,5,2,3,8,9,6,7,13,14,17,12,10,11,15,18/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;;s12s15;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;/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;3.8322,1.9391,0;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;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;2.3546,2.6004,0;1.5875,1.9589,0;3.9768,.9121,0;
Duplicates	ChEBI15979_s0_p7;ChEBI48351_p7;ChEBI48352_p7;ChEBI57598_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p7.sdf