CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15961_p0 (5303)

Formula C₄H₁₀NO₆P

MW 199.1

InChIKey FXDNYOANAXWZHG-JKKKRHIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

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 -4.75

logP -0.402

PSA 139.89

MR 37.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.36521

PM7_Total_Energy_ev -2763.33371

PM7_Electronic_Energy_ev -12854.39048

PM7_Dipole_Debye 2.11326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 204.96

PM7_COSMO_Volue_cubic_ang 206.01

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 2.887489742027219

OPENEYE_Name (2~{S})-2-amino-4-phosphonooxy-butanoic acid

SMILES C(=O)(C(CCOP(=O)(O)O)N)O

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

InChI 1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/f/h6,8-9H

InChI_3D 1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:2,3,4,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s2;s1s2;s4;d1;;s1;;;s3;d7s9s10s11;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.7141,-4.1651,0;3.2141,-1.567,0;

Duplicates ChEBI15961_p0;ChEBI21969_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.sdf

Formula	C₄H₁₀NO₆P
MW	199.1
InChIKey	FXDNYOANAXWZHG-JKKKRHIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
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	-4.75
logP	-0.402
PSA	139.89
MR	37.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.36521
PM7_Total_Energy_ev	-2763.33371
PM7_Electronic_Energy_ev	-12854.39048
PM7_Dipole_Debye	2.11326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	204.96
PM7_COSMO_Volue_cubic_ang	206.01
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	2.887489742027219
OPENEYE_Name	(2~{S})-2-amino-4-phosphonooxy-butanoic acid
SMILES	C(=O)(C(CCOP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCOP(=O)(O)O)N
InChI	1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/f/h6,8-9H
InChI_3D	1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:2,3,4,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s2;s1s2;s4;d1;;s1;;;s3;d7s9s10s11;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.7141,-4.1651,0;3.2141,-1.567,0;
Duplicates	ChEBI15961_p0;ChEBI21969_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p0.sdf