CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03327_p0 (3609)

Formula C₁₀H₁₈N₂O₈P₂

MW 356.21

InChIKey WHDCJKAOZPBUAY-HBLLTEBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.17

logP 0.7091

PSA 189.06

MR 76.6329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.98243

PM7_Total_Energy_ev -4562.65644

PM7_Electronic_Energy_ev -30382.16271

PM7_Dipole_Debye 4.9875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 324.63

PM7_COSMO_Volue_cubic_ang 373.81

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.978200623950084

OPENEYE_Name [(1~{R})-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]ethyl]phosphonic acid

SMILES c1c(c(c(c(n1)C)O)CNC(C)P(=O)(O)O)COP(=O)(O)O

Canonical_SMILES Oc1c(C)ncc(c1CN[C@H](P(=O)(O)O)C)COP(=O)(O)O

InChI 1/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/f/h14-15,17-18H

InChI_3D 1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

AuxInfo 1/1/N:6,7,1,8,9,5,10,2,3,4,11,12,15,13,16,17,14,18,19,20,21,22/E:(14,15,16)(17,18,19)/F:6,7,1,8,9,5,10,2,3,4,11,12,15,16,17,13,18,19,14,20,21,22/E:(14,15)(17,18)/rA:40cCCCCCCCCCCNNOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;;s3;s2;s7;s1d5;s8s10;;;s4;;;;;s9;s10d13s16s17;d14s18s19s20;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s12;s15;s16;s17;s18;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;.366,-3.366,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.2321,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.2321,-2.134,0;2.5981,-3.5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;1.7321,-3,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.067,-3.116,0;.116,-3.799,0;.799,-3.616,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;2.7321,-2.134,0;2.5981,-4,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB03327_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.sdf

Formula	C₁₀H₁₈N₂O₈P₂
MW	356.21
InChIKey	WHDCJKAOZPBUAY-HBLLTEBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.17
logP	0.7091
PSA	189.06
MR	76.6329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.98243
PM7_Total_Energy_ev	-4562.65644
PM7_Electronic_Energy_ev	-30382.16271
PM7_Dipole_Debye	4.9875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	324.63
PM7_COSMO_Volue_cubic_ang	373.81
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.978200623950084
OPENEYE_Name	[(1~{R})-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]ethyl]phosphonic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C)P(=O)(O)O)COP(=O)(O)O
Canonical_SMILES	Oc1c(C)ncc(c1CN[C@H](P(=O)(O)O)C)COP(=O)(O)O
InChI	1/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/f/h14-15,17-18H
InChI_3D	1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1
AuxInfo	1/1/N:6,7,1,8,9,5,10,2,3,4,11,12,15,13,16,17,14,18,19,20,21,22/E:(14,15,16)(17,18,19)/F:6,7,1,8,9,5,10,2,3,4,11,12,15,16,17,13,18,19,14,20,21,22/E:(14,15)(17,18)/rA:40cCCCCCCCCCCNNOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;;s3;s2;s7;s1d5;s8s10;;;s4;;;;;s9;s10d13s16s17;d14s18s19s20;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s12;s15;s16;s17;s18;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;.366,-3.366,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.2321,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.2321,-2.134,0;2.5981,-3.5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;1.7321,-3,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.067,-3.116,0;.116,-3.799,0;.799,-3.616,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;2.7321,-2.134,0;2.5981,-4,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB03327_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03327_p0.sdf