CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02497_s0_p7 (2772)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey ZWZWYGMENQVNFU-TVQAOPCINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.99

logP -2.8317

PSA 170.97

MR 51.0118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.72464

PM7_Total_Energy_ev -3641.88294

PM7_Electronic_Energy_ev -19919.80698

PM7_Dipole_Debye 7.16971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.206

PM7_LUMO_Energy_ev 3.299

PM7_COSMO_Area_square_ang 250.53

PM7_COSMO_Volue_cubic_ang 261.55

PM7_Electron_Affinity_ev -3.299

PM7_Ionization_Energy_ev 6.206

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -1.4535

PM7_Electronigativity_ev 1.4535

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 0.2222685165702262

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCC(CO)O)[NH3+])[O-]

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

InChI 1/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/fC6H13NO8P/h7H/q-1

InChI_3D 1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,2,6,5,1,7,11,12,8,10,9,13,15,14,16/E:(10,11)(12,13)/F:m/E:m/rA:29cCCCCCCN+OOO-OOO-OOPHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s1;s3;s6;;s2;s4;d9s13s14s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s11;s12;s7;/rC:;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;6.4282,-4.866,0;4.1962,-4.7321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;6.8612,-4.616,0;4.4462,-5.1651,0;-1.799,-.116,0;

Duplicates DB02497_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	ZWZWYGMENQVNFU-TVQAOPCINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.99
logP	-2.8317
PSA	170.97
MR	51.0118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.72464
PM7_Total_Energy_ev	-3641.88294
PM7_Electronic_Energy_ev	-19919.80698
PM7_Dipole_Debye	7.16971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.206
PM7_LUMO_Energy_ev	3.299
PM7_COSMO_Area_square_ang	250.53
PM7_COSMO_Volue_cubic_ang	261.55
PM7_Electron_Affinity_ev	-3.299
PM7_Ionization_Energy_ev	6.206
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-1.4535
PM7_Electronigativity_ev	1.4535
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	0.2222685165702262
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(CO)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/fC6H13NO8P/h7H/q-1
InChI_3D	1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,2,6,5,1,7,11,12,8,10,9,13,15,14,16/E:(10,11)(12,13)/F:m/E:m/rA:29cCCCCCCN+OOO-OOO-OOPHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s1;s3;s6;;s2;s4;d9s13s14s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s11;s12;s7;/rC:;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;6.4282,-4.866,0;4.1962,-4.7321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;6.8612,-4.616,0;4.4462,-5.1651,0;-1.799,-.116,0;
Duplicates	DB02497_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p7.sdf