CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02433_p7 (2703)

Formula C₉H₂₀NO₁₃P₂

MW 412.2

InChIKey ATILYNKCRYHYEP-DCDMOYKLNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -7.71

logP -6.1299

PSA 269.73

MR 79.5607

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.18266

PM7_Total_Energy_ev -5753.76473

PM7_Electronic_Energy_ev -42947.89748

PM7_Dipole_Debye 10.52241

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.629

PM7_LUMO_Energy_ev 8.331

PM7_COSMO_Area_square_ang 311.91

PM7_COSMO_Volue_cubic_ang 396.94

PM7_Electron_Affinity_ev -8.331

PM7_Ionization_Energy_ev -0.629

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev 4.48

PM7_Electronigativity_ev -4.48

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 2.6058686055569984

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-6-[(~{S})-2,2-dihydroxyethyl(phosphonatomethyl)ammonio]-2,3,4,5-tetrahydroxy-hexyl] phosphate

SMILES C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)O)[NH+](CC(O)O)CP(=O)([O-])[O-]

Canonical_SMILES OC(C[N@@H+](CP(=O)(O)O)C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O

InChI 1/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/p-3/fC9H20NO13P2/h10H/q-3

InChI_3D 1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/p+1/t5-,6-,8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,11,19,20,12,21,22,23,24,25/E:(13,14)(17,18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCN+OOOOOOOOO-O-O-O-OPPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6s7;s2;s1s2s4;;;s5;s6;s7;s8;s9;s9;;;;;s3;s4d11s19s20;d12s21s22s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s18;s10;/rC:;-1,-1,0;5,0,0;-1,1,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,-2,0;-1,0,0;-2,2,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;0,-2,0;-2,-2,0;0,2,0;-1,3,0;7,-1,0;7,1,0;6,0,0;-1,2,0;7,0,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;5,.5,0;5,-.5,0;-1.5,1,0;-.5,1,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1,-2.5,0;1.433,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;.25,-2.433,0;-2.25,-2.433,0;-1.5,0,0;

Duplicates DB02433_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.sdf

Formula	C₉H₂₀NO₁₃P₂
MW	412.2
InChIKey	ATILYNKCRYHYEP-DCDMOYKLNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-7.71
logP	-6.1299
PSA	269.73
MR	79.5607
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.18266
PM7_Total_Energy_ev	-5753.76473
PM7_Electronic_Energy_ev	-42947.89748
PM7_Dipole_Debye	10.52241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.629
PM7_LUMO_Energy_ev	8.331
PM7_COSMO_Area_square_ang	311.91
PM7_COSMO_Volue_cubic_ang	396.94
PM7_Electron_Affinity_ev	-8.331
PM7_Ionization_Energy_ev	-0.629
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	4.48
PM7_Electronigativity_ev	-4.48
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	2.6058686055569984
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-6-[(~{S})-2,2-dihydroxyethyl(phosphonatomethyl)ammonio]-2,3,4,5-tetrahydroxy-hexyl] phosphate
SMILES	C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)O)[NH+](CC(O)O)CP(=O)([O-])[O-]
Canonical_SMILES	OC(C[N@@H+](CP(=O)(O)O)C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
InChI	1/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/p-3/fC9H20NO13P2/h10H/q-3
InChI_3D	1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/p+1/t5-,6-,8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,11,19,20,12,21,22,23,24,25/E:(13,14)(17,18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCN+OOOOOOOOO-O-O-O-OPPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6s7;s2;s1s2s4;;;s5;s6;s7;s8;s9;s9;;;;;s3;s4d11s19s20;d12s21s22s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s18;s10;/rC:;-1,-1,0;5,0,0;-1,1,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,-2,0;-1,0,0;-2,2,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;0,-2,0;-2,-2,0;0,2,0;-1,3,0;7,-1,0;7,1,0;6,0,0;-1,2,0;7,0,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;5,.5,0;5,-.5,0;-1.5,1,0;-.5,1,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1,-2.5,0;1.433,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;.25,-2.433,0;-2.25,-2.433,0;-1.5,0,0;
Duplicates	DB02433_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p7.sdf