CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03855 (4147)

Formula C₄H₁₂NO₈P

MW 233.11

InChIKey CSVKNYIFCYRDJM-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.54

logP -2.4944

PSA 169.52

MR 40.4307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.95957

PM7_Total_Energy_ev -3379.54989

PM7_Electronic_Energy_ev -17370.38881

PM7_Dipole_Debye 2.45853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.204

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 224.39

PM7_COSMO_Volue_cubic_ang 234.53

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 10.204

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 3.1068584286763934

OPENEYE_Name [(2~{S},3~{R},4~{S})-2,3,4-trihydroxy-4-(hydroxyamino)butyl] dihydrogen phosphate

SMILES C(C(C(C(NO)O)O)O)OP(=O)(O)O

Canonical_SMILES ON[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O

InChI 1/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,7,8,9,10,11,12,6,13,14/E:(10,11)/rA:26cCCCCNOOOOOOOOPHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s2;s3;s4;s5;;;s1;d6s11s12s13;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;1,0,0;2,0,0;3,0,0;3,1,0;-3,0,0;1,1,0;2,-1,0;3,-1,0;2.134,1.5,0;-2,1,0;-2,-1,0;-1,0,0;-2,0,0;0,-.5,0;0,.5,0;1,-.5,0;2,.5,0;3.5,0,0;3.433,1.25,0;.567,1.25,0;1.567,-1.25,0;3.433,-1.25,0;2.134,2,0;-2.433,1.25,0;-1.567,-1.25,0;

Duplicates DB03855

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.sdf

Formula	C₄H₁₂NO₈P
MW	233.11
InChIKey	CSVKNYIFCYRDJM-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.54
logP	-2.4944
PSA	169.52
MR	40.4307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.95957
PM7_Total_Energy_ev	-3379.54989
PM7_Electronic_Energy_ev	-17370.38881
PM7_Dipole_Debye	2.45853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.204
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	224.39
PM7_COSMO_Volue_cubic_ang	234.53
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	10.204
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	3.1068584286763934
OPENEYE_Name	[(2~{S},3~{R},4~{S})-2,3,4-trihydroxy-4-(hydroxyamino)butyl] dihydrogen phosphate
SMILES	C(C(C(C(NO)O)O)O)OP(=O)(O)O
Canonical_SMILES	ON[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O
InChI	1/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,7,8,9,10,11,12,6,13,14/E:(10,11)/rA:26cCCCCNOOOOOOOOPHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s2;s3;s4;s5;;;s1;d6s11s12s13;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;1,0,0;2,0,0;3,0,0;3,1,0;-3,0,0;1,1,0;2,-1,0;3,-1,0;2.134,1.5,0;-2,1,0;-2,-1,0;-1,0,0;-2,0,0;0,-.5,0;0,.5,0;1,-.5,0;2,.5,0;3.5,0,0;3.433,1.25,0;.567,1.25,0;1.567,-1.25,0;3.433,-1.25,0;2.134,2,0;-2.433,1.25,0;-1.567,-1.25,0;
Duplicates	DB03855
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03855.sdf