CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04522_p0 (4829)

Formula C₃H₈NO₆P

MW 185.07

InChIKey BZQFBWGGLXLEPQ-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.25

logP -0.7921

PSA 139.89

MR 33.0863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.95481

PM7_Total_Energy_ev -2613.36471

PM7_Electronic_Energy_ev -11406.03717

PM7_Dipole_Debye 2.49388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.241

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 187.23

PM7_COSMO_Volue_cubic_ang 185.5

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 10.241

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 3.0519851598173515

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

SMILES C(=O)(C(COP(=O)(O)O)N)O

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

InChI 1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10,11/E:(7,8)/rA:19cCCCNOOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2;d6s8s9s10;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;2.3481,-1.067,0;

Duplicates DB04522_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.sdf

Formula	C₃H₈NO₆P
MW	185.07
InChIKey	BZQFBWGGLXLEPQ-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.25
logP	-0.7921
PSA	139.89
MR	33.0863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.95481
PM7_Total_Energy_ev	-2613.36471
PM7_Electronic_Energy_ev	-11406.03717
PM7_Dipole_Debye	2.49388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.241
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	187.23
PM7_COSMO_Volue_cubic_ang	185.5
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	10.241
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	3.0519851598173515
OPENEYE_Name	(2~{S})-2-amino-3-phosphonooxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@H](COP(=O)(O)O)N
InChI	1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10,11/E:(7,8)/rA:19cCCCNOOOOOOPHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2;d6s8s9s10;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;2.3481,-1.067,0;
Duplicates	DB04522_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p0.sdf