CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38658 (12431)

Formula C₈H₁₆NO₅P

MW 237.19

InChIKey VEENJGZXVHKXNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.3959

PSA 74.88

MR 55.1105

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.44257

PM7_Total_Energy_ev -3039.0658

PM7_Electronic_Energy_ev -17446.18283

PM7_Dipole_Debye 4.98029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 260.01

PM7_COSMO_Volue_cubic_ang 278.15

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.878561623246493

OPENEYE_Name [(~{E})-3-(dimethylamino)-1-methyl-3-oxo-prop-1-enyl] dimethyl phosphate

SMILES C(=C(C)OP(=O)(OC)OC)C(=O)N(C)C

Canonical_SMILES COP(=O)(O/C(=C/C(=O)N(C)C)/C)OC

InChI 1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3

InChI_3D 1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

AuxInfo 1/0/N:4,5,6,7,8,1,2,3,9,10,11,13,14,12,15/E:(2,3)(4,5)(12,13)/rA:31nCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s3s5s6;d3;;s2;s7;s8;d11s12s13s14;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-.5,2.5981,0;-3,-3.4641,0;-3.7321,-.7321,0;0,1.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.067,2.8481,0;-.933,2.3481,0;-.75,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;

Duplicates ChEBI38658

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.sdf

Formula	C₈H₁₆NO₅P
MW	237.19
InChIKey	VEENJGZXVHKXNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.3959
PSA	74.88
MR	55.1105
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.44257
PM7_Total_Energy_ev	-3039.0658
PM7_Electronic_Energy_ev	-17446.18283
PM7_Dipole_Debye	4.98029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	260.01
PM7_COSMO_Volue_cubic_ang	278.15
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.878561623246493
OPENEYE_Name	[(~{E})-3-(dimethylamino)-1-methyl-3-oxo-prop-1-enyl] dimethyl phosphate
SMILES	C(=C(C)OP(=O)(OC)OC)C(=O)N(C)C
Canonical_SMILES	COP(=O)(O/C(=C/C(=O)N(C)C)/C)OC
InChI	1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3
InChI_3D	1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+
AuxInfo	1/0/N:4,5,6,7,8,1,2,3,9,10,11,13,14,12,15/E:(2,3)(4,5)(12,13)/rA:31nCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s3s5s6;d3;;s2;s7;s8;d11s12s13s14;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-.5,2.5981,0;-3,-3.4641,0;-3.7321,-.7321,0;0,1.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.067,2.8481,0;-.933,2.3481,0;-.75,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;
Duplicates	ChEBI38658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38658.sdf