CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189671_s0_p7 (2531771)

Formula C₁₆H₂₀N

MW 226.34

InChIKey JTGSYLMMWSVQGE-VCJIPPQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 2.83

logP 2.442

PSA 27.64

MR 70.1171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.26255

PM7_Total_Energy_ev -2409.912

PM7_Electronic_Energy_ev -18881.0371

PM7_Dipole_Debye 14.2307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.857

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 243.96

PM7_COSMO_Volue_cubic_ang 285.4

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 11.857

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -7.597

PM7_Electronigativity_ev 7.597

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 6.773991666666666

OPENEYE_Name [(1~{S},3~{R},10~{R},12~{S},14~{R})-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium

SMILES c1ccc2c(c1)C3CC4CC35C2CC(C4)(C5)[NH3+]

Canonical_SMILES [NH3+][C@@]12C[C@H]3C[C@@H]4[C@@](C2)([C@@H](C1)c1ccccc41)C3

InChI 1/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/p+1/fC16H20N/h17H/q+1

InChI_3D 1S/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/p+1/t10-,13+,14+,15+,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,10,9,8,11,14,5,6,12,13,16,15,17/F:m/rA:37cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s7s9s10;s9s11s12s13;s8s10s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;5.9963,2.5858,0;4.291,2.0034,0;2.4781,-1.0739,0;4.6037,.4158,0;4.1834,-.4915,0;3.8707,1.096,0;5.2839,1.884,0;4.7183,3.54,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;6.4694,2.7474,0;6.2591,2.1604,0;3.8179,2.165,0;4.4023,2.4908,0;2.5304,-1.5712,0;4.1132,.3192,0;3.9142,-.9129,0;4.2451,3.3784,0;5.1914,3.7016,0;4.5567,4.0132,0;

Duplicates CHEMBL5189671_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.sdf

Formula	C₁₆H₂₀N
MW	226.34
InChIKey	JTGSYLMMWSVQGE-VCJIPPQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	2.83
logP	2.442
PSA	27.64
MR	70.1171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.26255
PM7_Total_Energy_ev	-2409.912
PM7_Electronic_Energy_ev	-18881.0371
PM7_Dipole_Debye	14.2307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.857
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	243.96
PM7_COSMO_Volue_cubic_ang	285.4
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	11.857
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-7.597
PM7_Electronigativity_ev	7.597
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	6.773991666666666
OPENEYE_Name	[(1~{S},3~{R},10~{R},12~{S},14~{R})-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium
SMILES	c1ccc2c(c1)C3CC4CC35C2CC(C4)(C5)[NH3+]
Canonical_SMILES	[NH3+][C@@]12C[C@H]3C[C@@H]4[C@@](C2)([C@@H](C1)c1ccccc41)C3
InChI	1/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/p+1/fC16H20N/h17H/q+1
InChI_3D	1S/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/p+1/t10-,13+,14+,15+,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,10,9,8,11,14,5,6,12,13,16,15,17/F:m/rA:37cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s7s9s10;s9s11s12s13;s8s10s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;5.9963,2.5858,0;4.291,2.0034,0;2.4781,-1.0739,0;4.6037,.4158,0;4.1834,-.4915,0;3.8707,1.096,0;5.2839,1.884,0;4.7183,3.54,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;6.4694,2.7474,0;6.2591,2.1604,0;3.8179,2.165,0;4.4023,2.4908,0;2.5304,-1.5712,0;4.1132,.3192,0;3.9142,-.9129,0;4.2451,3.3784,0;5.1914,3.7016,0;4.5567,4.0132,0;
Duplicates	CHEMBL5189671_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p7.sdf