CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102562_s0_p7 (2707)

Formula C₁₂H₁₈N₃

MW 204.29

InChIKey IWRPWPBGAJHHHO-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 2

Unbranched_Chain 2

Chiral_Centers 2

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 0.52

logP 1.6102

PSA 30.22

MR 64.3517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.938

PM7_Total_Energy_ev -2268.53422

PM7_Electronic_Energy_ev -15605.57585

PM7_Dipole_Debye 11.0226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.161

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 243.51

PM7_COSMO_Volue_cubic_ang 267.11

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 13.161

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -8.437

PM7_Electronigativity_ev 8.437

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 7.534183848433531

OPENEYE_Name (1~{R},3~{R},4~{R})-3-(6-ethylpyrazin-2-yl)-1-azoniabicyclo[2.2.1]heptane

SMILES c1c(nc(cn1)CC)C2C[NH+]3CCC2C3

Canonical_SMILES CCc1cncc(n1)[C@H]1C[N@H+]2C[C@@H]1CC2

InChI 1/C12H17N3/c1-2-10-5-13-6-12(14-10)11-8-15-4-3-9(11)7-15/h5-6,9,11H,2-4,7-8H2,1H3/p+1/fC12H18N3/h15H/q+1

InChI_3D 1S/C12H17N3/c1-2-10-5-13-6-12(14-10)11-8-15-4-3-9(11)7-15/h5-6,9,11H,2-4,7-8H2,1H3/p+1/t9-,11-/m0/s1

AuxInfo 1/1/N:11,12,5,6,2,1,8,7,10,4,9,3,13,14,15/F:m/rA:33cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;;s4s11;s1d2;s3d4;s6s7s8;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s15;/rC:-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.5012,-2.2799,0;-5.1556,-1.3415,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-5.9704,-2.1071,0;-5.032,-2.4527,0;-5.674,-2.7491,0;-5.6248,-1.1687,0;-4.6864,-1.5143,0;-.8602,-1.0038,0;

Duplicates CHEMBL102562_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.sdf

Formula	C₁₂H₁₈N₃
MW	204.29
InChIKey	IWRPWPBGAJHHHO-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	2
Unbranched_Chain	2
Chiral_Centers	2
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	0.52
logP	1.6102
PSA	30.22
MR	64.3517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.938
PM7_Total_Energy_ev	-2268.53422
PM7_Electronic_Energy_ev	-15605.57585
PM7_Dipole_Debye	11.0226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.161
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	243.51
PM7_COSMO_Volue_cubic_ang	267.11
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	13.161
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-8.437
PM7_Electronigativity_ev	8.437
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	7.534183848433531
OPENEYE_Name	(1~{R},3~{R},4~{R})-3-(6-ethylpyrazin-2-yl)-1-azoniabicyclo[2.2.1]heptane
SMILES	c1c(nc(cn1)CC)C2C[NH+]3CCC2C3
Canonical_SMILES	CCc1cncc(n1)[C@H]1C[N@H+]2C[C@@H]1CC2
InChI	1/C12H17N3/c1-2-10-5-13-6-12(14-10)11-8-15-4-3-9(11)7-15/h5-6,9,11H,2-4,7-8H2,1H3/p+1/fC12H18N3/h15H/q+1
InChI_3D	1S/C12H17N3/c1-2-10-5-13-6-12(14-10)11-8-15-4-3-9(11)7-15/h5-6,9,11H,2-4,7-8H2,1H3/p+1/t9-,11-/m0/s1
AuxInfo	1/1/N:11,12,5,6,2,1,8,7,10,4,9,3,13,14,15/F:m/rA:33cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;;s4s11;s1d2;s3d4;s6s7s8;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s15;/rC:-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.5012,-2.2799,0;-5.1556,-1.3415,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-5.9704,-2.1071,0;-5.032,-2.4527,0;-5.674,-2.7491,0;-5.6248,-1.1687,0;-4.6864,-1.5143,0;-.8602,-1.0038,0;
Duplicates	CHEMBL102562_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102562_s0_p7.sdf