CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39475_p7 (12772)

Formula C₉H₂₄N₃

MW 174.31

InChIKey UKODFQOELJFMII-ULZMTVIZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP -1.3757

PSA 10.92

MR 55.3227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.4392

PM7_Total_Energy_ev -1981.18414

PM7_Electronic_Energy_ev -12929.14859

PM7_Dipole_Debye 4.64229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.186

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 254

PM7_COSMO_Volue_cubic_ang 266.16

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 12.186

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -8.0715

PM7_Electronigativity_ev 8.0715

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 7.917014491432738

OPENEYE_Name bis[2-(dimethylamino)ethyl]-methyl-ammonium

SMILES CN(C)CC[NH+](C)CCN(C)C

Canonical_SMILES CN(CC[NH+](CCN(C)C)C)C

InChI 1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3/p+1/fC9H24N3/h12H/q+1

InChI_3D 1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-.866,1.5,0;5.1962,5,0;6.0622,3.5,0;3.0981,1.634,0;.866,1.5,0;4.3301,3.5,0;1.7321,2,0;3.4641,3,0;0,1,0;5.1962,4,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;4.6962,5,0;5.6962,5,0;5.1962,5.5,0;6.3122,3.933,0;5.8122,3.067,0;6.4952,3.25,0;3.5311,1.884,0;2.6651,1.384,0;3.3481,1.201,0;1.116,1.067,0;.616,1.933,0;4.0801,3.933,0;4.5801,3.067,0;1.4821,2.433,0;1.9821,1.567,0;3.2141,3.433,0;3.7141,2.567,0;2.3481,2.933,0;

Duplicates ChEBI39475_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.sdf

Formula	C₉H₂₄N₃
MW	174.31
InChIKey	UKODFQOELJFMII-ULZMTVIZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	-1.3757
PSA	10.92
MR	55.3227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.4392
PM7_Total_Energy_ev	-1981.18414
PM7_Electronic_Energy_ev	-12929.14859
PM7_Dipole_Debye	4.64229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.186
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	254
PM7_COSMO_Volue_cubic_ang	266.16
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	12.186
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-8.0715
PM7_Electronigativity_ev	8.0715
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	7.917014491432738
OPENEYE_Name	bis[2-(dimethylamino)ethyl]-methyl-ammonium
SMILES	CN(C)CC[NH+](C)CCN(C)C
Canonical_SMILES	CN(CC[NH+](CCN(C)C)C)C
InChI	1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3/p+1/fC9H24N3/h12H/q+1
InChI_3D	1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-.866,1.5,0;5.1962,5,0;6.0622,3.5,0;3.0981,1.634,0;.866,1.5,0;4.3301,3.5,0;1.7321,2,0;3.4641,3,0;0,1,0;5.1962,4,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;4.6962,5,0;5.6962,5,0;5.1962,5.5,0;6.3122,3.933,0;5.8122,3.067,0;6.4952,3.25,0;3.5311,1.884,0;2.6651,1.384,0;3.3481,1.201,0;1.116,1.067,0;.616,1.933,0;4.0801,3.933,0;4.5801,3.067,0;1.4821,2.433,0;1.9821,1.567,0;3.2141,3.433,0;3.7141,2.567,0;2.3481,2.933,0;
Duplicates	ChEBI39475_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p7.sdf