CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29567_p0 (8703)

Formula C₃H₈NO₅P

MW 169.07

InChIKey HNBPGMZUKDCQEE-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.3302

PSA 119.66

MR 31.5145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.54759

PM7_Total_Energy_ev -2318.53402

PM7_Electronic_Energy_ev -9865.05523

PM7_Dipole_Debye 1.9287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 176.11

PM7_COSMO_Volue_cubic_ang 171.76

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -5.576

PM7_Electronigativity_ev 5.576

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 3.4279797133406835

OPENEYE_Name phosphono (2~{R})-2-aminopropanoate

SMILES C(=O)(C(C)N)OP(=O)(O)O

Canonical_SMILES C[C@H](C(=O)OP(=O)(O)O)N

InChI 1/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:2,3,1,4,5,7,8,6,9,10/E:(6,7)/rA:18cCCCNOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s4;s4;s7;s8;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI29567_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.sdf

Formula	C₃H₈NO₅P
MW	169.07
InChIKey	HNBPGMZUKDCQEE-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.3302
PSA	119.66
MR	31.5145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.54759
PM7_Total_Energy_ev	-2318.53402
PM7_Electronic_Energy_ev	-9865.05523
PM7_Dipole_Debye	1.9287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	176.11
PM7_COSMO_Volue_cubic_ang	171.76
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-5.576
PM7_Electronigativity_ev	5.576
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	3.4279797133406835
OPENEYE_Name	phosphono (2~{R})-2-aminopropanoate
SMILES	C(=O)(C(C)N)OP(=O)(O)O
Canonical_SMILES	C[C@H](C(=O)OP(=O)(O)O)N
InChI	1/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:2,3,1,4,5,7,8,6,9,10/E:(6,7)/rA:18cCCCNOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s4;s4;s7;s8;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI29567_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p0.sdf