CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190018_s0_p0 (104115)

Formula C₄H₁₀NO₆P

MW 199.1

InChIKey USRGIUJOYOXOQJ-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 7

Unbranched_Chain 1

Chiral_Centers 2

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 -4.71

logP -0.4036

PSA 139.89

MR 37.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.07271

PM7_Total_Energy_ev -2763.42935

PM7_Electronic_Energy_ev -13410.41048

PM7_Dipole_Debye 1.7637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 195.78

PM7_COSMO_Volue_cubic_ang 208.5

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -5.371

PM7_Electronigativity_ev 5.371

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 3.0225944048616933

OPENEYE_Name (2~{R},3~{R})-2-amino-3-phosphonooxy-butanoic acid

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

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

InChI 1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/f/h6,8-9H

InChI_3D 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:2,4,3,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;;;s4;d7s9s10s11;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.134,-2.2321,0;-.634,-3.0981,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-1.933,-2.8481,0;.6651,-3.3481,0;

Duplicates ChEBI190018_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.sdf

Formula	C₄H₁₀NO₆P
MW	199.1
InChIKey	USRGIUJOYOXOQJ-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	7
Unbranched_Chain	1
Chiral_Centers	2
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	-4.71
logP	-0.4036
PSA	139.89
MR	37.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.07271
PM7_Total_Energy_ev	-2763.42935
PM7_Electronic_Energy_ev	-13410.41048
PM7_Dipole_Debye	1.7637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	195.78
PM7_COSMO_Volue_cubic_ang	208.5
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-5.371
PM7_Electronigativity_ev	5.371
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	3.0225944048616933
OPENEYE_Name	(2~{R},3~{R})-2-amino-3-phosphonooxy-butanoic acid
SMILES	C(=O)(C(C(C)OP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@@H]([C@H](OP(=O)(O)O)C)N
InChI	1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/f/h6,8-9H
InChI_3D	1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:2,4,3,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;;;s4;d7s9s10s11;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.134,-2.2321,0;-.634,-3.0981,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-1.933,-2.8481,0;.6651,-3.3481,0;
Duplicates	ChEBI190018_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190018_s0_p0.sdf