CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02907_p7_t0 (3187)

Formula C₂H₅NO₄P

MW 138.04

InChIKey KYMLMTPYCDIFEC-RTZCTOAHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.2

logP -1.1912

PSA 104.21

MR 27.2912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.5475

PM7_Total_Energy_ev -1855.42369

PM7_Electronic_Energy_ev -6957.23545

PM7_Dipole_Debye 5.44152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.087

PM7_LUMO_Energy_ev 2.566

PM7_COSMO_Area_square_ang 134.05

PM7_COSMO_Volue_cubic_ang 127.25

PM7_Electron_Affinity_ev -2.566

PM7_Ionization_Energy_ev 4.087

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -0.7605

PM7_Electronigativity_ev 0.7605

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 0.08693224860964978

OPENEYE_Name 2-azaniumylvinyl phosphate

SMILES C(=COP(=O)([O-])[O-])[NH3+]

Canonical_SMILES [NH3+]/C=COP(=O)(O)O

InChI 1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/p-1/fC2H5NO4P/h3H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:13nCCN+OO-O-OPHHHHH/rB:w1;s1;;;;s2;d4s5s6s7;s1;s2;s3;s3;s3;/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;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;

Duplicates DB02907_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.sdf

Formula	C₂H₅NO₄P
MW	138.04
InChIKey	KYMLMTPYCDIFEC-RTZCTOAHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.2
logP	-1.1912
PSA	104.21
MR	27.2912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.5475
PM7_Total_Energy_ev	-1855.42369
PM7_Electronic_Energy_ev	-6957.23545
PM7_Dipole_Debye	5.44152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.087
PM7_LUMO_Energy_ev	2.566
PM7_COSMO_Area_square_ang	134.05
PM7_COSMO_Volue_cubic_ang	127.25
PM7_Electron_Affinity_ev	-2.566
PM7_Ionization_Energy_ev	4.087
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-0.7605
PM7_Electronigativity_ev	0.7605
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	0.08693224860964978
OPENEYE_Name	2-azaniumylvinyl phosphate
SMILES	C(=COP(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+]/C=COP(=O)(O)O
InChI	1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/p-1/fC2H5NO4P/h3H/q-1
InChI_3D	1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:13nCCN+OO-O-OPHHHHH/rB:w1;s1;;;;s2;d4s5s6s7;s1;s2;s3;s3;s3;/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;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;
Duplicates	DB02907_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p7_t0.sdf