CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103048_s0_p7 (3160)

Formula C₁₁H₂₄N₂

MW 184.32

InChIKey LGMQKWYKBNHSOY-NOKAZBJDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.7266

PSA 8.88

MR 66.3104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 339.72884

PM7_Total_Energy_ev -2032.19025

PM7_Electronic_Energy_ev -14725.82813

PM7_Dipole_Debye 4.44737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.942

PM7_LUMO_Energy_ev -6.933

PM7_COSMO_Area_square_ang 237.53

PM7_COSMO_Volue_cubic_ang 266.24

PM7_Electron_Affinity_ev 6.933

PM7_Ionization_Energy_ev 18.942

PM7_Energy_Gap_ev 12.009

PM7_Global_Hardness_ev 6.0045

PM7_Global_Softness_ev 0.16654176034640686

PM7_Chemical_Potential_ev -12.9375

PM7_Electronigativity_ev 12.9375

PM7_Back_Donation_Energy_ev -1.501125

PM7_Electrophilicity_ev 13.937788845865601

OPENEYE_Name (1~{S},3~{R})-1-methyl-3-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]piperidin-1-ium

SMILES C1CC(C[NH+](C1)C)C2CCC[NH+]2C

Canonical_SMILES C[N@H+]1CCC[C@H](C1)[C@H]1CCC[N@@H+]1C

InChI 1/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/p+2/fC11H24N2/h12-13H/q+2

InChI_3D 1S/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/p+2/t10-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13/F:m/rA:37cCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s5s7s10;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-1.1275,3.3488,0;2.4214,-1.936,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9167,-2.0044,0;1.9261,-1.8675,0;2.3529,-2.4313,0;.3221,2.3928,0;2.1613,-.1855,0;

Duplicates CHEMBL103048_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.sdf

Formula	C₁₁H₂₄N₂
MW	184.32
InChIKey	LGMQKWYKBNHSOY-NOKAZBJDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.7266
PSA	8.88
MR	66.3104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	339.72884
PM7_Total_Energy_ev	-2032.19025
PM7_Electronic_Energy_ev	-14725.82813
PM7_Dipole_Debye	4.44737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.942
PM7_LUMO_Energy_ev	-6.933
PM7_COSMO_Area_square_ang	237.53
PM7_COSMO_Volue_cubic_ang	266.24
PM7_Electron_Affinity_ev	6.933
PM7_Ionization_Energy_ev	18.942
PM7_Energy_Gap_ev	12.009
PM7_Global_Hardness_ev	6.0045
PM7_Global_Softness_ev	0.16654176034640686
PM7_Chemical_Potential_ev	-12.9375
PM7_Electronigativity_ev	12.9375
PM7_Back_Donation_Energy_ev	-1.501125
PM7_Electrophilicity_ev	13.937788845865601
OPENEYE_Name	(1~{S},3~{R})-1-methyl-3-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]piperidin-1-ium
SMILES	C1CC(C[NH+](C1)C)C2CCC[NH+]2C
Canonical_SMILES	C[N@H+]1CCC[C@H](C1)[C@H]1CCC[N@@H+]1C
InChI	1/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/p+2/fC11H24N2/h12-13H/q+2
InChI_3D	1S/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/p+2/t10-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13/F:m/rA:37cCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s5s7s10;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-1.1275,3.3488,0;2.4214,-1.936,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9167,-2.0044,0;1.9261,-1.8675,0;2.3529,-2.4313,0;.3221,2.3928,0;2.1613,-.1855,0;
Duplicates	CHEMBL103048_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p7.sdf