CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27744_p7 (7796)

Formula C₃H₆NO₅P

MW 167.06

InChIKey XDDAORKBJWWYJS-YZMCELQQNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.89

logP -2.2304

PSA 121.25

MR 33.3533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.67148

PM7_Total_Energy_ev -2290.2385

PM7_Electronic_Energy_ev -9021.78645

PM7_Dipole_Debye 4.16933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.076

PM7_LUMO_Energy_ev 8.078

PM7_COSMO_Area_square_ang 174.12

PM7_COSMO_Volue_cubic_ang 168.77

PM7_Electron_Affinity_ev -8.078

PM7_Ionization_Energy_ev 1.076

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev 3.501

PM7_Electronigativity_ev -3.501

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 1.3389776054183964

OPENEYE_Name 2-(phosphonatomethylammonio)acetate

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-2/fC3H6NO5P/h4H/q-2

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:m/E:m/rA:16nCCCN+OOO-O-O-PHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s4;/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;

Duplicates ChEBI27744_p7;ChEBI67052_s0_p7;ChEBI81834_m1_p7;ChEBI81835_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.sdf

Formula	C₃H₆NO₅P
MW	167.06
InChIKey	XDDAORKBJWWYJS-YZMCELQQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.89
logP	-2.2304
PSA	121.25
MR	33.3533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.67148
PM7_Total_Energy_ev	-2290.2385
PM7_Electronic_Energy_ev	-9021.78645
PM7_Dipole_Debye	4.16933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.076
PM7_LUMO_Energy_ev	8.078
PM7_COSMO_Area_square_ang	174.12
PM7_COSMO_Volue_cubic_ang	168.77
PM7_Electron_Affinity_ev	-8.078
PM7_Ionization_Energy_ev	1.076
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	3.501
PM7_Electronigativity_ev	-3.501
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	1.3389776054183964
OPENEYE_Name	2-(phosphonatomethylammonio)acetate
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-2/fC3H6NO5P/h4H/q-2
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:m/E:m/rA:16nCCCN+OOO-O-O-PHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s4;/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;
Duplicates	ChEBI27744_p7;ChEBI67052_s0_p7;ChEBI81834_m1_p7;ChEBI81835_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p7.sdf