CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01709 (1941)

Formula C₃H₇O₇P

MW 186.06

InChIKey GXIURPTVHJPJLF-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP -1.4588

PSA 134.1

MR 31.5407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.11104

PM7_Total_Energy_ev -2708.92593

PM7_Electronic_Energy_ev -11962.98472

PM7_Dipole_Debye 1.44484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 174.11

PM7_COSMO_Volue_cubic_ang 175.06

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -5.5475

PM7_Electronigativity_ev 5.5475

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 3.3123190453126683

OPENEYE_Name (2~{R})-3-hydroxy-2-phosphonooxy-propanoic acid

SMILES C(=O)(C(CO)OP(=O)(O)O)O

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

InChI 1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,7,4,6,5,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,7,6,4,8,9,5,10,11/E:(7,8)/rA:18cCCCOOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;s2;;;s3;d5s8s9s10;s2;s2;s3;s6;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.5,.866,0;-1.5,-2.5981,0;1.7321,-1,0;.7321,-2.7321,0;.366,-1.366,0;1.2321,-1.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;2.2321,-1,0;.2321,-2.7321,0;

Duplicates DB01709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.sdf

Formula	C₃H₇O₇P
MW	186.06
InChIKey	GXIURPTVHJPJLF-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	-1.4588
PSA	134.1
MR	31.5407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.11104
PM7_Total_Energy_ev	-2708.92593
PM7_Electronic_Energy_ev	-11962.98472
PM7_Dipole_Debye	1.44484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	174.11
PM7_COSMO_Volue_cubic_ang	175.06
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-5.5475
PM7_Electronigativity_ev	5.5475
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	3.3123190453126683
OPENEYE_Name	(2~{R})-3-hydroxy-2-phosphonooxy-propanoic acid
SMILES	C(=O)(C(CO)OP(=O)(O)O)O
Canonical_SMILES	OC[C@H](C(=O)O)OP(=O)(O)O
InChI	1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,7,4,6,5,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,7,6,4,8,9,5,10,11/E:(7,8)/rA:18cCCCOOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;s2;;;s3;d5s8s9s10;s2;s2;s3;s6;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.5,.866,0;-1.5,-2.5981,0;1.7321,-1,0;.7321,-2.7321,0;.366,-1.366,0;1.2321,-1.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;2.2321,-1,0;.2321,-2.7321,0;
Duplicates	DB01709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01709.sdf