CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02907_p0_t0 (3185)

Formula C₂H₆NO₄P

MW 139.05

InChIKey KYMLMTPYCDIFEC-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 0.2259

PSA 102.59

MR 26.0335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.44102

PM7_Total_Energy_ev -1871.88105

PM7_Electronic_Energy_ev -6654.87549

PM7_Dipole_Debye 1.70002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.787

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 154.37

PM7_COSMO_Volue_cubic_ang 139.43

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 7.787

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 2.5581774296222943

OPENEYE_Name [(~{E})-2-aminovinyl] dihydrogen phosphate

SMILES C(=COP(=O)(O)O)N

Canonical_SMILES N/C=C/OP(=O)(O)O

InChI 1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:14nCCNOOOOPHHHHHH/rB:w1;s1;;;;s2;d4s5s6s7;s1;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,-3.4641,0;-1.366,-2.0981,0;.366,-3.0981,0;0,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;-1.799,-2.3481,0;.799,-2.8481,0;

Duplicates DB02907_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.sdf

Formula	C₂H₆NO₄P
MW	139.05
InChIKey	KYMLMTPYCDIFEC-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	0.2259
PSA	102.59
MR	26.0335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.44102
PM7_Total_Energy_ev	-1871.88105
PM7_Electronic_Energy_ev	-6654.87549
PM7_Dipole_Debye	1.70002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.787
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	154.37
PM7_COSMO_Volue_cubic_ang	139.43
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	7.787
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	2.5581774296222943
OPENEYE_Name	[(~{E})-2-aminovinyl] dihydrogen phosphate
SMILES	C(=COP(=O)(O)O)N
Canonical_SMILES	N/C=C/OP(=O)(O)O
InChI	1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:14nCCNOOOOPHHHHHH/rB:w1;s1;;;;s2;d4s5s6s7;s1;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,-3.4641,0;-1.366,-2.0981,0;.366,-3.0981,0;0,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;-1.799,-2.3481,0;.799,-2.8481,0;
Duplicates	DB02907_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t0.sdf