CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40951_p7 (12965)

Formula C₁₇H₂₄N₃

MW 270.4

InChIKey SGTJPINAQYDQHG-REWFNHJENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 2.1499

PSA 34.12

MR 88.2741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.02043

PM7_Total_Energy_ev -2963.78367

PM7_Electronic_Energy_ev -22347.51794

PM7_Dipole_Debye 6.92101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev -2.984

PM7_COSMO_Area_square_ang 326.14

PM7_COSMO_Volue_cubic_ang 360.1

PM7_Electron_Affinity_ev 2.984

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -6.76

PM7_Electronigativity_ev 6.76

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 6.051059322033899

OPENEYE_Name bis[4-(dimethylamino)phenyl]methylammonium

SMILES c1cc(ccc1C(c2ccc(cc2)N(C)C)[NH3+])N(C)C

Canonical_SMILES [NH3+]C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI 1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3/p+1/fC17H24N3/h18H/q+1

InChI_3D 1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s17;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-.866,3.5104,0;.866,3.5104,0;-.866,-7.0104,0;.866,-7.0104,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-1.116,-6.5774,0;-.616,-7.4434,0;-1.299,-7.2604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;

Duplicates ChEBI40951_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.sdf

Formula	C₁₇H₂₄N₃
MW	270.4
InChIKey	SGTJPINAQYDQHG-REWFNHJENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	2.1499
PSA	34.12
MR	88.2741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.02043
PM7_Total_Energy_ev	-2963.78367
PM7_Electronic_Energy_ev	-22347.51794
PM7_Dipole_Debye	6.92101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	-2.984
PM7_COSMO_Area_square_ang	326.14
PM7_COSMO_Volue_cubic_ang	360.1
PM7_Electron_Affinity_ev	2.984
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-6.76
PM7_Electronigativity_ev	6.76
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	6.051059322033899
OPENEYE_Name	bis[4-(dimethylamino)phenyl]methylammonium
SMILES	c1cc(ccc1C(c2ccc(cc2)N(C)C)[NH3+])N(C)C
Canonical_SMILES	[NH3+]C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3/p+1/fC17H24N3/h18H/q+1
InChI_3D	1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s17;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-.866,3.5104,0;.866,3.5104,0;-.866,-7.0104,0;.866,-7.0104,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-1.116,-6.5774,0;-.616,-7.4434,0;-1.299,-7.2604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;
Duplicates	ChEBI40951_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p7.sdf