CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04539 (4846)

Formula C₃H₉NO₅P

MW 170.08

InChIKey XDDAORKBJWWYJS-RGCCVGLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.27

logP -2.2304

PSA 121.25

MR 33.3533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.52237

PM7_Total_Energy_ev -2324.19598

PM7_Electronic_Energy_ev -9663.04222

PM7_Dipole_Debye 3.61256

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.92

PM7_LUMO_Energy_ev -4.921

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 179.09

PM7_Electron_Affinity_ev 4.921

PM7_Ionization_Energy_ev 13.92

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -9.4205

PM7_Electronigativity_ev 9.4205

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 9.861742443604845

OPENEYE_Name carboxymethyl(phosphonomethyl)ammonium

SMILES C(=O)(C[NH2+]CP(=O)(O)O)O

Canonical_SMILES OC(=O)C[NH2+]CP(=O)(O)O

InChI 1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1/fC3H9NO5P/h4-5,7-8H/q+1

InChI_3D 1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10/E:(7,8)/rA:19nCCCN+OOOOOPHHHHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s9;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-3.299,-3.2141,0;-2.25,-4.7631,0;

Duplicates DB04539

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.sdf

Formula	C₃H₉NO₅P
MW	170.08
InChIKey	XDDAORKBJWWYJS-RGCCVGLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.27
logP	-2.2304
PSA	121.25
MR	33.3533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.52237
PM7_Total_Energy_ev	-2324.19598
PM7_Electronic_Energy_ev	-9663.04222
PM7_Dipole_Debye	3.61256
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.92
PM7_LUMO_Energy_ev	-4.921
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	179.09
PM7_Electron_Affinity_ev	4.921
PM7_Ionization_Energy_ev	13.92
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-9.4205
PM7_Electronigativity_ev	9.4205
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	9.861742443604845
OPENEYE_Name	carboxymethyl(phosphonomethyl)ammonium
SMILES	C(=O)(C[NH2+]CP(=O)(O)O)O
Canonical_SMILES	OC(=O)C[NH2+]CP(=O)(O)O
InChI	1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1/fC3H9NO5P/h4-5,7-8H/q+1
InChI_3D	1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10/E:(7,8)/rA:19nCCCN+OOOOOPHHHHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s9;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-3.299,-3.2141,0;-2.25,-4.7631,0;
Duplicates	DB04539
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04539.sdf