CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03821_p0 (4110)

Formula C₃H₈NO₇P

MW 201.07

InChIKey JVLKWZAWYDOHCD-YDMWRICONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.11

logP -1.4737

PSA 160.12

MR 34.2481

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.69723

PM7_Total_Energy_ev -2908.64837

PM7_Electronic_Energy_ev -13605.63888

PM7_Dipole_Debye 2.63203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.363

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 189.03

PM7_COSMO_Volue_cubic_ang 195.58

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 10.363

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -5.611

PM7_Electronigativity_ev 5.611

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 3.3126389941077443

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-3-phosphonooxy-propanoic acid

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

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

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)/f/h5,8-9H

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)/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:2,1,3,4,7,5,8,9,10,6,11,12/E:(8,9)/rA:20cCCCNOOOOOOOPHHHHHHHH/rB:s1;s2;s2;d1;;s1;s3;;;s3;d6s9s10s11;s2;s3;s4;s4;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1.366,-.366,0;.366,-1.366,0;1,0,0;-2.866,-2.9641,0;-.5,.866,0;-2.2321,.134,0;-1.5,-2.5981,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-2.366,-2.0981,0;-.75,-1.299,0;-1.116,.067,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-2.6651,-.116,0;-1.5,-3.0981,0;-3.2321,-1.0981,0;

Duplicates DB03821_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.sdf

Formula	C₃H₈NO₇P
MW	201.07
InChIKey	JVLKWZAWYDOHCD-YDMWRICONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.11
logP	-1.4737
PSA	160.12
MR	34.2481
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.69723
PM7_Total_Energy_ev	-2908.64837
PM7_Electronic_Energy_ev	-13605.63888
PM7_Dipole_Debye	2.63203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.363
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	189.03
PM7_COSMO_Volue_cubic_ang	195.58
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	10.363
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-5.611
PM7_Electronigativity_ev	5.611
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	3.3126389941077443
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-3-phosphonooxy-propanoic acid
SMILES	C(=O)(C(C(O)OP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@H](OP(=O)(O)O)O)N
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)/f/h5,8-9H
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)/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:2,1,3,4,7,5,8,9,10,6,11,12/E:(8,9)/rA:20cCCCNOOOOOOOPHHHHHHHH/rB:s1;s2;s2;d1;;s1;s3;;;s3;d6s9s10s11;s2;s3;s4;s4;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1.366,-.366,0;.366,-1.366,0;1,0,0;-2.866,-2.9641,0;-.5,.866,0;-2.2321,.134,0;-1.5,-2.5981,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-2.366,-2.0981,0;-.75,-1.299,0;-1.116,.067,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-2.6651,-.116,0;-1.5,-3.0981,0;-3.2321,-1.0981,0;
Duplicates	DB03821_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03821_p0.sdf