CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03821_p7 (4111)

Formula C₃H₆NO₇P

MW 199.06

InChIKey JVLKWZAWYDOHCD-KADXIWFINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.07

logP -2.8908

PSA 161.74

MR 35.5058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.20439

PM7_Total_Energy_ev -2881.85877

PM7_Electronic_Energy_ev -13059.18638

PM7_Dipole_Debye 4.34157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.162

PM7_LUMO_Energy_ev 8.193

PM7_COSMO_Area_square_ang 181.76

PM7_COSMO_Volue_cubic_ang 184.18

PM7_Electron_Affinity_ev -8.193

PM7_Ionization_Energy_ev 1.162

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev 3.5155

PM7_Electronigativity_ev -3.5155

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 1.321083939070016

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-phosphonatooxy-propanoate

SMILES C(=O)(C(C(O)OP(=O)([O-])[O-])[NH3+])[O-]

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

InChI 1/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/p-2/fC3H6NO7P/h4H/q-2

InChI_3D 1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/p+1/t1-,3+/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,7,8,6,9,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/rA:18cCCCN+OOO-OO-O-OPHHHHHH/rB:s1;s2;s2;d1;;s1;s3;;;s3;d6s9s10s11;s2;s3;s4;s4;s8;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-3.5981,-.2321,0;-.5,.866,0;-1.5,-2.5981,0;-2.2321,.134,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.933,-.616,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-2,-2.5981,0;.799,-1.616,0;

Duplicates DB03821_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.sdf

Formula	C₃H₆NO₇P
MW	199.06
InChIKey	JVLKWZAWYDOHCD-KADXIWFINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.07
logP	-2.8908
PSA	161.74
MR	35.5058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.20439
PM7_Total_Energy_ev	-2881.85877
PM7_Electronic_Energy_ev	-13059.18638
PM7_Dipole_Debye	4.34157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.162
PM7_LUMO_Energy_ev	8.193
PM7_COSMO_Area_square_ang	181.76
PM7_COSMO_Volue_cubic_ang	184.18
PM7_Electron_Affinity_ev	-8.193
PM7_Ionization_Energy_ev	1.162
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	3.5155
PM7_Electronigativity_ev	-3.5155
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	1.321083939070016
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-phosphonatooxy-propanoate
SMILES	C(=O)(C(C(O)OP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([C@H](OP(=O)(O)O)O)[NH3+]
InChI	1/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/p-2/fC3H6NO7P/h4H/q-2
InChI_3D	1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/p+1/t1-,3+/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,7,8,6,9,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/rA:18cCCCN+OOO-OO-O-OPHHHHHH/rB:s1;s2;s2;d1;;s1;s3;;;s3;d6s9s10s11;s2;s3;s4;s4;s8;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-3.5981,-.2321,0;-.5,.866,0;-1.5,-2.5981,0;-2.2321,.134,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.933,-.616,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-2,-2.5981,0;.799,-1.616,0;
Duplicates	DB03821_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p7.sdf