CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02482_p0 (2754)

Formula C₄H₁₀NO₆P

MW 199.1

InChIKey USRGIUJOYOXOQJ-JKKKRHIMNA-N

Entry_Date 2023-09-01

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 -332.00848

PM7_Total_Energy_ev -2763.42194

PM7_Electronic_Energy_ev -13343.74491

PM7_Dipole_Debye 1.57537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 197.45

PM7_COSMO_Volue_cubic_ang 209.28

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -5.3735

PM7_Electronigativity_ev 5.3735

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 3.023191524447702

OPENEYE_Name (2~{R},3~{S})-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+/m0/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 DB02482_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.sdf

Formula	C₄H₁₀NO₆P
MW	199.1
InChIKey	USRGIUJOYOXOQJ-JKKKRHIMNA-N
Entry_Date	2023-09-01
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	-332.00848
PM7_Total_Energy_ev	-2763.42194
PM7_Electronic_Energy_ev	-13343.74491
PM7_Dipole_Debye	1.57537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	197.45
PM7_COSMO_Volue_cubic_ang	209.28
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-5.3735
PM7_Electronigativity_ev	5.3735
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	3.023191524447702
OPENEYE_Name	(2~{R},3~{S})-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+/m0/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	DB02482_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p0.sdf