CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02992_p0 (3278)

Formula C₇H₁₉NO₁₁P₂

MW 355.17

InChIKey YAEYOLVKVWEHNB-VLIVXWSWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.89

logP -3.345

PSA 236.86

MR 66.2711

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.5445

PM7_Total_Energy_ev -4907.65798

PM7_Electronic_Energy_ev -33470.16689

PM7_Dipole_Debye 3.22442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 286.99

PM7_COSMO_Volue_cubic_ang 356.13

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.5179230959446093

OPENEYE_Name [[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid

SMILES C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O

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

InChI 1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H

InChI_3D 1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,15,16,10,17,18,19,20,21/E:(13,14,15)(16,17,18)/F:1,2,3,4,5,6,7,8,11,12,13,14,15,16,9,17,18,10,19,20,21/E:(13,14)(16,17)/rA:40cCCCCCCCNOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;;;s4;s5;s6;s7;;;;;s2;s3d9s15s16;d10s17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;5,0,0;-1.5,-.866,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;-1.134,-2.2321,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-2.866,-1.2321,0;-2.5,-2.5981,0;7,-1,0;7,1,0;6,0,0;-2,-1.7321,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;-1.067,-1.116,0;-1.933,-.616,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-3.299,-1.4821,0;-2.25,-3.0311,0;7.433,-1.25,0;6.567,1.25,0;

Duplicates DB02992_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.sdf

Formula	C₇H₁₉NO₁₁P₂
MW	355.17
InChIKey	YAEYOLVKVWEHNB-VLIVXWSWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.89
logP	-3.345
PSA	236.86
MR	66.2711
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.5445
PM7_Total_Energy_ev	-4907.65798
PM7_Electronic_Energy_ev	-33470.16689
PM7_Dipole_Debye	3.22442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	286.99
PM7_COSMO_Volue_cubic_ang	356.13
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.5179230959446093
OPENEYE_Name	[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid
SMILES	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)CNCP(=O)(O)O
InChI	1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H
InChI_3D	1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,15,16,10,17,18,19,20,21/E:(13,14,15)(16,17,18)/F:1,2,3,4,5,6,7,8,11,12,13,14,15,16,9,17,18,10,19,20,21/E:(13,14)(16,17)/rA:40cCCCCCCCNOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;;;s4;s5;s6;s7;;;;;s2;s3d9s15s16;d10s17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;5,0,0;-1.5,-.866,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;-1.134,-2.2321,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-2.866,-1.2321,0;-2.5,-2.5981,0;7,-1,0;7,1,0;6,0,0;-2,-1.7321,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;-1.067,-1.116,0;-1.933,-.616,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-3.299,-1.4821,0;-2.25,-3.0311,0;7.433,-1.25,0;6.567,1.25,0;
Duplicates	DB02992_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p0.sdf