CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38728 (12461)

Formula C₇H₁₄NO₅P

MW 223.17

InChIKey KRTSDMXIXPKRQR-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.4446

PSA 83.67

MR 50.2092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.5125

PM7_Total_Energy_ev -2889.4269

PM7_Electronic_Energy_ev -15536.2288

PM7_Dipole_Debye 3.28621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 246.03

PM7_COSMO_Volue_cubic_ang 255.34

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.964522146558997

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

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

Canonical_SMILES CNC(=O)/C=C(/OP(=O)(OC)OC)C

InChI 1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,9,10,12,13,11,14/E:(3,4)(11,12)/F:m/E:m/rA:28nCCCCCCCNOOOOOPHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3s5;d3;;s2;s6;s7;d10s11s12s13;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-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;-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;-.25,2.1651,0;

Duplicates ChEBI38728

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.sdf

Formula	C₇H₁₄NO₅P
MW	223.17
InChIKey	KRTSDMXIXPKRQR-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.4446
PSA	83.67
MR	50.2092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.5125
PM7_Total_Energy_ev	-2889.4269
PM7_Electronic_Energy_ev	-15536.2288
PM7_Dipole_Debye	3.28621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	246.03
PM7_COSMO_Volue_cubic_ang	255.34
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.964522146558997
OPENEYE_Name	dimethyl [(~{E})-1-methyl-3-(methylamino)-3-oxo-prop-1-enyl] phosphate
SMILES	C(=C(C)OP(=O)(OC)OC)C(=O)NC
Canonical_SMILES	CNC(=O)/C=C(/OP(=O)(OC)OC)C
InChI	1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,9,10,12,13,11,14/E:(3,4)(11,12)/F:m/E:m/rA:28nCCCCCCCNOOOOOPHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3s5;d3;;s2;s6;s7;d10s11s12s13;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-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;-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;-.25,2.1651,0;
Duplicates	ChEBI38728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38728.sdf