CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191151_p7 (105015)

Formula C₁₀H₂₅N₃

MW 187.33

InChIKey OJSYQVSXEGDEID-DLLOAMGTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP -0.6423

PSA 24.29

MR 62.7991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 338.92834

PM7_Total_Energy_ev -2109.05861

PM7_Electronic_Energy_ev -14743.6129

PM7_Dipole_Debye 6.66989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.352

PM7_LUMO_Energy_ev -6.358

PM7_COSMO_Area_square_ang 253.39

PM7_COSMO_Volue_cubic_ang 274.36

PM7_Electron_Affinity_ev 6.358

PM7_Ionization_Energy_ev 15.352

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -10.855

PM7_Electronigativity_ev 10.855

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 13.101070157883033

OPENEYE_Name dimethyl-[2-[methyl(piperidin-1-ium-4-yl)amino]ethyl]ammonium

SMILES C1C[NH2+]CCC1N(C)CC[NH+](C)C

Canonical_SMILES CN(C1CC[NH2+]CC1)CC[NH+](C)C

InChI 1/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3/p+2/fC10H25N3/h11-12H/q+2

InChI_3D 1S/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3/p+2

AuxInfo 1/1/N:7,8,6,1,2,3,4,10,9,5,11,13,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;;s9;s3s4;s5s6s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-.8446,-3.8168,0;-.2481,-5.0991,0;.7807,-2.281,0;.4377,-3.2204,0;0,2.0104,0;1.1236,-1.3417,0;.0948,-4.1597,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.6731,-3.3471,0;-1.016,-4.2865,0;-1.3142,-3.6454,0;.2215,-5.2706,0;-.7178,-4.9276,0;-.4196,-5.5688,0;.311,-2.1096,0;1.2503,-2.4525,0;-.032,-3.0489,0;.9074,-3.3919,0;-.3221,2.3928,0;.3221,2.3928,0;.5645,-4.3312,0;

Duplicates ChEBI191151_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.sdf

Formula	C₁₀H₂₅N₃
MW	187.33
InChIKey	OJSYQVSXEGDEID-DLLOAMGTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	-0.6423
PSA	24.29
MR	62.7991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	338.92834
PM7_Total_Energy_ev	-2109.05861
PM7_Electronic_Energy_ev	-14743.6129
PM7_Dipole_Debye	6.66989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.352
PM7_LUMO_Energy_ev	-6.358
PM7_COSMO_Area_square_ang	253.39
PM7_COSMO_Volue_cubic_ang	274.36
PM7_Electron_Affinity_ev	6.358
PM7_Ionization_Energy_ev	15.352
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-10.855
PM7_Electronigativity_ev	10.855
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	13.101070157883033
OPENEYE_Name	dimethyl-[2-[methyl(piperidin-1-ium-4-yl)amino]ethyl]ammonium
SMILES	C1C[NH2+]CCC1N(C)CC[NH+](C)C
Canonical_SMILES	CN(C1CC[NH2+]CC1)CC[NH+](C)C
InChI	1/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3/p+2/fC10H25N3/h11-12H/q+2
InChI_3D	1S/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3/p+2
AuxInfo	1/1/N:7,8,6,1,2,3,4,10,9,5,11,13,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;;s9;s3s4;s5s6s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-.8446,-3.8168,0;-.2481,-5.0991,0;.7807,-2.281,0;.4377,-3.2204,0;0,2.0104,0;1.1236,-1.3417,0;.0948,-4.1597,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.6731,-3.3471,0;-1.016,-4.2865,0;-1.3142,-3.6454,0;.2215,-5.2706,0;-.7178,-4.9276,0;-.4196,-5.5688,0;.311,-2.1096,0;1.2503,-2.4525,0;-.032,-3.0489,0;.9074,-3.3919,0;-.3221,2.3928,0;.3221,2.3928,0;.5645,-4.3312,0;
Duplicates	ChEBI191151_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p7.sdf