CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03292_p0 (3568)

Formula C₃H₈NO₅P

MW 169.07

InChIKey LBTABPSJONFLPO-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.66

logP -0.7237

PSA 130.66

MR 32.0013

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.8428

PM7_Total_Energy_ev -2317.6442

PM7_Electronic_Energy_ev -9929.79277

PM7_Dipole_Debye 3.53826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 170.25

PM7_COSMO_Volue_cubic_ang 173.89

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 2.268000599520384

OPENEYE_Name (2~{S})-2-amino-3-phosphono-propanoic acid

SMILES C(=O)(C(CP(=O)(O)O)N)O

Canonical_SMILES OC(=O)[C@@H](CP(=O)(O)O)N

InChI 1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

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:18cCCCNOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2d6s8s9;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;-.5,.866,0;.7321,-2.7321,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.9821,-3.1651,0;2.5311,-2.116,0;

Duplicates DB03292_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.sdf

Formula	C₃H₈NO₅P
MW	169.07
InChIKey	LBTABPSJONFLPO-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.66
logP	-0.7237
PSA	130.66
MR	32.0013
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.8428
PM7_Total_Energy_ev	-2317.6442
PM7_Electronic_Energy_ev	-9929.79277
PM7_Dipole_Debye	3.53826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	170.25
PM7_COSMO_Volue_cubic_ang	173.89
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	2.268000599520384
OPENEYE_Name	(2~{S})-2-amino-3-phosphono-propanoic acid
SMILES	C(=O)(C(CP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@@H](CP(=O)(O)O)N
InChI	1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
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:18cCCCNOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2d6s8s9;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;-.5,.866,0;.7321,-2.7321,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.9821,-3.1651,0;2.5311,-2.116,0;
Duplicates	DB03292_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p0.sdf