CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196891_m2_s0_p7 (2539738)

Formula C₁₅H₁₈N

MW 212.31

InChIKey QVKQBKHGTPDEOP-CLHMOYDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 5

Number_Bonds 38

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 2.33

logP 2.0519

PSA 27.64

MR 65.3101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 369.46468

PM7_Total_Energy_ev -2256.72683

PM7_Electronic_Energy_ev -16877.20025

PM7_Dipole_Debye 13.75535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.909

PM7_LUMO_Energy_ev -3.327

PM7_COSMO_Area_square_ang 232.21

PM7_COSMO_Volue_cubic_ang 265.02

PM7_Electron_Affinity_ev 3.327

PM7_Ionization_Energy_ev 11.909

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -7.618

PM7_Electronigativity_ev 7.618

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 6.762284316010254

OPENEYE_Name [(2~{S},4~{R},6~{S},8~{R},10~{S})-4-pentacyclo[9.4.0.0^{2,6}.0^{4,8}.0^{6,10}]pentadeca-1(15),11,13-trienyl]ammonium

SMILES c1ccc2c(c1)C3CC4CC35C2CC4(C5)[NH3+]

Canonical_SMILES [NH3+][C@]12C[C@H]3[C@]4(C1)C[C@H]2C[C@@H]4c1c3cccc1

InChI 1/C15H17N/c16-15-7-13-11-4-2-1-3-10(11)12-5-9(15)6-14(12,13)8-15/h1-4,9,12-13H,5-8,16H2/p+1/fC15H18N/h16H/q+1

InChI_3D 1S/C15H17N/c16-15-7-13-11-4-2-1-3-10(11)12-5-9(15)6-14(12,13)8-15/h1-4,9,12-13H,5-8,16H2/p+1/t9-,12-,13-,14+,15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,9,8,10,13,5,6,11,12,14,15,16/F:m/rA:34cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s6s8;s7s9;s9s10s11s12;s8s10s13;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.0228,-1.9126,0;.9981,-3.2275,0;3.592,-3.5201,0;2.235,-4.4013,0;2.4781,-1.0739,0;.4534,-2.3888,0;2.8149,-2.8908,0;3.2337,-4.4537,0;1.9762,-3.4354,0;1.794,-2.4521,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.3574,-1.541,0;3.4683,-2.1396,0;1.0242,-3.7268,0;.5225,-3.382,0;3.8643,-3.1007,0;4.0375,-3.7471,0;2.2612,-4.9006,0;1.7412,-4.4795,0;2.7614,-.6619,0;-.0382,-2.4799,0;2.7887,-3.3901,0;2.2856,-2.361,0;1.3023,-2.5433,0;1.7029,-1.9605,0;

Duplicates CHEMBL5196891_m2_s0_p7;CHEMBL5222237_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.sdf

Formula	C₁₅H₁₈N
MW	212.31
InChIKey	QVKQBKHGTPDEOP-CLHMOYDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	5
Number_Bonds	38
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	2.33
logP	2.0519
PSA	27.64
MR	65.3101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	369.46468
PM7_Total_Energy_ev	-2256.72683
PM7_Electronic_Energy_ev	-16877.20025
PM7_Dipole_Debye	13.75535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.909
PM7_LUMO_Energy_ev	-3.327
PM7_COSMO_Area_square_ang	232.21
PM7_COSMO_Volue_cubic_ang	265.02
PM7_Electron_Affinity_ev	3.327
PM7_Ionization_Energy_ev	11.909
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-7.618
PM7_Electronigativity_ev	7.618
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	6.762284316010254
OPENEYE_Name	[(2~{S},4~{R},6~{S},8~{R},10~{S})-4-pentacyclo[9.4.0.0^{2,6}.0^{4,8}.0^{6,10}]pentadeca-1(15),11,13-trienyl]ammonium
SMILES	c1ccc2c(c1)C3CC4CC35C2CC4(C5)[NH3+]
Canonical_SMILES	[NH3+][C@]12C[C@H]3[C@]4(C1)C[C@H]2C[C@@H]4c1c3cccc1
InChI	1/C15H17N/c16-15-7-13-11-4-2-1-3-10(11)12-5-9(15)6-14(12,13)8-15/h1-4,9,12-13H,5-8,16H2/p+1/fC15H18N/h16H/q+1
InChI_3D	1S/C15H17N/c16-15-7-13-11-4-2-1-3-10(11)12-5-9(15)6-14(12,13)8-15/h1-4,9,12-13H,5-8,16H2/p+1/t9-,12-,13-,14+,15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,9,8,10,13,5,6,11,12,14,15,16/F:m/rA:34cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s6s8;s7s9;s9s10s11s12;s8s10s13;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.0228,-1.9126,0;.9981,-3.2275,0;3.592,-3.5201,0;2.235,-4.4013,0;2.4781,-1.0739,0;.4534,-2.3888,0;2.8149,-2.8908,0;3.2337,-4.4537,0;1.9762,-3.4354,0;1.794,-2.4521,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.3574,-1.541,0;3.4683,-2.1396,0;1.0242,-3.7268,0;.5225,-3.382,0;3.8643,-3.1007,0;4.0375,-3.7471,0;2.2612,-4.9006,0;1.7412,-4.4795,0;2.7614,-.6619,0;-.0382,-2.4799,0;2.7887,-3.3901,0;2.2856,-2.361,0;1.3023,-2.5433,0;1.7029,-1.9605,0;
Duplicates	CHEMBL5196891_m2_s0_p7;CHEMBL5222237_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196891_m2_s0_p7.sdf