CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105136_s0_p7 (5339)

Formula C₁₂H₁₈N₃

MW 204.29

InChIKey ROMFTAFFSMTCNH-YWKRTMFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.7463

PSA 30.22

MR 64.3517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.08817

PM7_Total_Energy_ev -2268.97582

PM7_Electronic_Energy_ev -16041.15294

PM7_Dipole_Debye 10.01418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.133

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 230.72

PM7_COSMO_Volue_cubic_ang 262.07

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 13.133

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -8.372

PM7_Electronigativity_ev 8.372

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 7.360888888888889

OPENEYE_Name (3~{R})-3-(3-methylpyrazin-2-yl)quinuclidin-1-ium

SMILES c1cnc(c(n1)C2C[NH+]3CCC2CC3)C

Canonical_SMILES Cc1nccnc1[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C12H17N3/c1-9-12(14-5-4-13-9)11-8-15-6-2-10(11)3-7-15/h4-5,10-11H,2-3,6-8H2,1H3/p+1/fC12H18N3/h15H/q+1

InChI_3D 1S/C12H17N3/c1-9-12(14-5-4-13-9)11-8-15-6-2-10(11)3-7-15/h4-5,10-11H,2-3,6-8H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:12,5,6,2,1,7,8,9,4,11,10,3,14,13,15/E:(2,3)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s3s9;s5s6s10;s4;s1d3;s2d4;s7s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s15;/rC:3.5111,1.4533,0;4.1575,.6836,0;2.1826,.3376,0;2.829,-.4321,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.4847,-1.3709,0;2.5268,1.2765,0;3.8196,-.2629,0;-.7521,2.1473,0;3.6812,1.9234,0;4.6496,.7721,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;2.0152,-1.1987,0;2.9541,-1.5431,0;2.3125,-1.8403,0;-.7521,2.6473,0;

Duplicates CHEMBL105136_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.sdf

Formula	C₁₂H₁₈N₃
MW	204.29
InChIKey	ROMFTAFFSMTCNH-YWKRTMFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.7463
PSA	30.22
MR	64.3517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.08817
PM7_Total_Energy_ev	-2268.97582
PM7_Electronic_Energy_ev	-16041.15294
PM7_Dipole_Debye	10.01418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.133
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	230.72
PM7_COSMO_Volue_cubic_ang	262.07
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	13.133
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-8.372
PM7_Electronigativity_ev	8.372
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	7.360888888888889
OPENEYE_Name	(3~{R})-3-(3-methylpyrazin-2-yl)quinuclidin-1-ium
SMILES	c1cnc(c(n1)C2C[NH+]3CCC2CC3)C
Canonical_SMILES	Cc1nccnc1[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C12H17N3/c1-9-12(14-5-4-13-9)11-8-15-6-2-10(11)3-7-15/h4-5,10-11H,2-3,6-8H2,1H3/p+1/fC12H18N3/h15H/q+1
InChI_3D	1S/C12H17N3/c1-9-12(14-5-4-13-9)11-8-15-6-2-10(11)3-7-15/h4-5,10-11H,2-3,6-8H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:12,5,6,2,1,7,8,9,4,11,10,3,14,13,15/E:(2,3)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s3s9;s5s6s10;s4;s1d3;s2d4;s7s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s15;/rC:3.5111,1.4533,0;4.1575,.6836,0;2.1826,.3376,0;2.829,-.4321,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.4847,-1.3709,0;2.5268,1.2765,0;3.8196,-.2629,0;-.7521,2.1473,0;3.6812,1.9234,0;4.6496,.7721,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;2.0152,-1.1987,0;2.9541,-1.5431,0;2.3125,-1.8403,0;-.7521,2.6473,0;
Duplicates	CHEMBL105136_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105136_s0_p7.sdf