CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03135 (3412)

Formula C₃H₈NO₅P

MW 169.07

InChIKey NBAIGNUEKZLOMI-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -0.3524

PSA 107.88

MR 31.7366

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.35183

PM7_Total_Energy_ev -2315.98794

PM7_Electronic_Energy_ev -9572.60476

PM7_Dipole_Debye 4.46013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 180.23

PM7_COSMO_Volue_cubic_ang 176.68

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.829

PM7_Global_Hardness_ev 4.9145

PM7_Global_Softness_ev 0.20347949944043137

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.228625

PM7_Electrophilicity_ev 2.562350417132974

OPENEYE_Name 2-[formyl(hydroxy)amino]ethylphosphonic acid

SMILES C(=O)N(CCP(=O)(O)O)O

Canonical_SMILES O=CN(CCP(=O)(O)O)O

InChI 1/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10/E:(7,8,9)/F:2,3,1,4,5,7,8,9,6,10/E:(7,8)/rA:18nCCCNOOOOOPHHHHHHHH/rB:;s2;s1s2;d1;;s4;;;s3d6s8s9;s1;s2;s2;s3;s3;s7;s8;s9;/rC:;0,-1.7321,0;.5,-2.5981,0;-.5,-.866,0;1,0,0;1.866,-2.9641,0;-1.5,-.866,0;.134,-3.9641,0;1.5,-4.3301,0;1,-3.4641,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.75,-1.299,0;.134,-4.4641,0;2,-4.3301,0;

Duplicates DB03135

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.sdf

Formula	C₃H₈NO₅P
MW	169.07
InChIKey	NBAIGNUEKZLOMI-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-0.3524
PSA	107.88
MR	31.7366
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.35183
PM7_Total_Energy_ev	-2315.98794
PM7_Electronic_Energy_ev	-9572.60476
PM7_Dipole_Debye	4.46013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	180.23
PM7_COSMO_Volue_cubic_ang	176.68
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.829
PM7_Global_Hardness_ev	4.9145
PM7_Global_Softness_ev	0.20347949944043137
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.228625
PM7_Electrophilicity_ev	2.562350417132974
OPENEYE_Name	2-[formyl(hydroxy)amino]ethylphosphonic acid
SMILES	C(=O)N(CCP(=O)(O)O)O
Canonical_SMILES	O=CN(CCP(=O)(O)O)O
InChI	1/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10/E:(7,8,9)/F:2,3,1,4,5,7,8,9,6,10/E:(7,8)/rA:18nCCCNOOOOOPHHHHHHHH/rB:;s2;s1s2;d1;;s4;;;s3d6s8s9;s1;s2;s2;s3;s3;s7;s8;s9;/rC:;0,-1.7321,0;.5,-2.5981,0;-.5,-.866,0;1,0,0;1.866,-2.9641,0;-1.5,-.866,0;.134,-3.9641,0;1.5,-4.3301,0;1,-3.4641,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.75,-1.299,0;.134,-4.4641,0;2,-4.3301,0;
Duplicates	DB03135
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03135.sdf