CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24565 (7461)

Formula C₆H₁₈N₃OP

MW 179.2

InChIKey GNOIPBMMFNIUFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 0.7793

PSA 36.6

MR 48.3075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.40654

PM7_Total_Energy_ev -2009.14957

PM7_Electronic_Energy_ev -11747.44175

PM7_Dipole_Debye 3.4707

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.242

PM7_LUMO_Energy_ev 1.332

PM7_COSMO_Area_square_ang 205.38

PM7_COSMO_Volue_cubic_ang 231.69

PM7_Electron_Affinity_ev -1.332

PM7_Ionization_Energy_ev 7.242

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -2.955

PM7_Electronigativity_ev 2.955

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 1.0184307207837648

OPENEYE_Name ~{N}-[bis(dimethylamino)phosphoryl]-~{N}-methyl-methanamine

SMILES CN(C)P(=O)(N(C)C)N(C)C

Canonical_SMILES CN(P(=O)(N(C)C)N(C)C)C

InChI 1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3

InChI_3D 1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4,5,6)(7,8,9)/rA:29nCCCCCCNNNOPHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s8s9d10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1.5,.866,0;-.2321,-.866,0;.634,-2.366,0;3,-1.7321,0;1.5,-2.5981,0;1,0,0;.634,-1.366,0;2,-1.7321,0;2.366,-.366,0;1.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;.0179,-.433,0;-.4821,-1.299,0;-.6651,-.616,0;.134,-2.366,0;1.134,-2.366,0;.634,-2.866,0;3,-2.2321,0;3.5,-1.7321,0;3,-1.2321,0;1.067,-2.3481,0;1.933,-2.8481,0;1.25,-3.0311,0;

Duplicates ChEBI24565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.sdf

Formula	C₆H₁₈N₃OP
MW	179.2
InChIKey	GNOIPBMMFNIUFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	0.7793
PSA	36.6
MR	48.3075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.40654
PM7_Total_Energy_ev	-2009.14957
PM7_Electronic_Energy_ev	-11747.44175
PM7_Dipole_Debye	3.4707
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.242
PM7_LUMO_Energy_ev	1.332
PM7_COSMO_Area_square_ang	205.38
PM7_COSMO_Volue_cubic_ang	231.69
PM7_Electron_Affinity_ev	-1.332
PM7_Ionization_Energy_ev	7.242
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-2.955
PM7_Electronigativity_ev	2.955
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	1.0184307207837648
OPENEYE_Name	~{N}-[bis(dimethylamino)phosphoryl]-~{N}-methyl-methanamine
SMILES	CN(C)P(=O)(N(C)C)N(C)C
Canonical_SMILES	CN(P(=O)(N(C)C)N(C)C)C
InChI	1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
InChI_3D	1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4,5,6)(7,8,9)/rA:29nCCCCCCNNNOPHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s8s9d10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1.5,.866,0;-.2321,-.866,0;.634,-2.366,0;3,-1.7321,0;1.5,-2.5981,0;1,0,0;.634,-1.366,0;2,-1.7321,0;2.366,-.366,0;1.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;.0179,-.433,0;-.4821,-1.299,0;-.6651,-.616,0;.134,-2.366,0;1.134,-2.366,0;.634,-2.866,0;3,-2.2321,0;3.5,-1.7321,0;3,-1.2321,0;1.067,-2.3481,0;1.933,-2.8481,0;1.25,-3.0311,0;
Duplicates	ChEBI24565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24565.sdf