CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03340_s0_p7 (3623)

Formula C₇H₁₂NO₆P

MW 237.15

InChIKey NJOTXUMMTTYQMQ-SVJASDHKNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP -0.9798

PSA 149.35

MR 53.097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.77979

PM7_Total_Energy_ev -3158.95484

PM7_Electronic_Energy_ev -17380.32121

PM7_Dipole_Debye 4.93392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.129

PM7_LUMO_Energy_ev 8.21

PM7_COSMO_Area_square_ang 227.5

PM7_COSMO_Volue_cubic_ang 250.53

PM7_Electron_Affinity_ev -8.21

PM7_Ionization_Energy_ev 2.129

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev 3.0405

PM7_Electronigativity_ev -3.0405

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 0.8941522632749782

OPENEYE_Name (2~{S})-3-[[(1~{R})-1-azaniumyl-2-carboxylato-ethyl]-oxido-phosphoryl]-2-methyl-propanoate

SMILES C(=O)(CC([NH3+])P(=O)(CC(C(=O)[O-])C)[O-])[O-]

Canonical_SMILES OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)[NH3+]

InChI 1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/fC7H12NO6P/h8H/q-2

InChI_3D 1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p+1/t4-,5-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:27cCCCCCCCN+OOOO-O-O-PHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4;s7;d1;d2;;s1;s2;;s5s7d11s14;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-3.366,-3.8301,0;-3,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-4.2321,-4.3301,0;-.634,-3.0981,0;-.5,.866,0;-3.366,-2.8301,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;

Duplicates DB03340_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.sdf

Formula	C₇H₁₂NO₆P
MW	237.15
InChIKey	NJOTXUMMTTYQMQ-SVJASDHKNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	-0.9798
PSA	149.35
MR	53.097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.77979
PM7_Total_Energy_ev	-3158.95484
PM7_Electronic_Energy_ev	-17380.32121
PM7_Dipole_Debye	4.93392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.129
PM7_LUMO_Energy_ev	8.21
PM7_COSMO_Area_square_ang	227.5
PM7_COSMO_Volue_cubic_ang	250.53
PM7_Electron_Affinity_ev	-8.21
PM7_Ionization_Energy_ev	2.129
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	3.0405
PM7_Electronigativity_ev	-3.0405
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	0.8941522632749782
OPENEYE_Name	(2~{S})-3-[[(1~{R})-1-azaniumyl-2-carboxylato-ethyl]-oxido-phosphoryl]-2-methyl-propanoate
SMILES	C(=O)(CC([NH3+])P(=O)(CC(C(=O)[O-])C)[O-])[O-]
Canonical_SMILES	OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)[NH3+]
InChI	1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/fC7H12NO6P/h8H/q-2
InChI_3D	1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p+1/t4-,5-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:27cCCCCCCCN+OOOO-O-O-PHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4;s7;d1;d2;;s1;s2;;s5s7d11s14;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-3.366,-3.8301,0;-3,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-4.2321,-4.3301,0;-.634,-3.0981,0;-.5,.866,0;-3.366,-2.8301,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;
Duplicates	DB03340_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p7.sdf