CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01993_p7 (2242)

Formula C₁₁H₁₅N₂O₇P

MW 318.22

InChIKey WACJCHFWJNNBPR-AMUYTHTFNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP -0.7586

PSA 163.6

MR 73.4823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.3466

PM7_Total_Energy_ev -4172.43414

PM7_Electronic_Energy_ev -28375.40244

PM7_Dipole_Debye 11.76354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.596

PM7_LUMO_Energy_ev 5.024

PM7_COSMO_Area_square_ang 286.29

PM7_COSMO_Volue_cubic_ang 332.8

PM7_Electron_Affinity_ev -5.024

PM7_Ionization_Energy_ev 1.596

PM7_Energy_Gap_ev 6.62

PM7_Global_Hardness_ev 3.31

PM7_Global_Softness_ev 0.3021148036253776

PM7_Chemical_Potential_ev 1.714

PM7_Electronigativity_ev -1.714

PM7_Back_Donation_Energy_ev -0.8275

PM7_Electrophilicity_ev 0.44377583081571

OPENEYE_Name (2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]propanoate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])C)COP(=O)([O-])[O-]

Canonical_SMILES OC(=O)[C@H]([NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C

InChI 1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/fC11H15N2O7P/h13H/q-2

InChI_3D 1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p+1/t7-/m1/s1

AuxInfo 1/1/N:7,8,1,9,10,5,11,2,3,4,6,12,13,16,14,17,15,18,19,20,21/E:(15,16)(17,18,19)/F:m/E:m/rA:36cCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6s8;s1d5;s9s11;d6;;s4;s6;;;s10;d15s18s19s20;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s16;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;1.735,2.0001,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-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;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-3,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB01993_p7;DB04467_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.sdf

Formula	C₁₁H₁₅N₂O₇P
MW	318.22
InChIKey	WACJCHFWJNNBPR-AMUYTHTFNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	-0.7586
PSA	163.6
MR	73.4823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.3466
PM7_Total_Energy_ev	-4172.43414
PM7_Electronic_Energy_ev	-28375.40244
PM7_Dipole_Debye	11.76354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.596
PM7_LUMO_Energy_ev	5.024
PM7_COSMO_Area_square_ang	286.29
PM7_COSMO_Volue_cubic_ang	332.8
PM7_Electron_Affinity_ev	-5.024
PM7_Ionization_Energy_ev	1.596
PM7_Energy_Gap_ev	6.62
PM7_Global_Hardness_ev	3.31
PM7_Global_Softness_ev	0.3021148036253776
PM7_Chemical_Potential_ev	1.714
PM7_Electronigativity_ev	-1.714
PM7_Back_Donation_Energy_ev	-0.8275
PM7_Electrophilicity_ev	0.44377583081571
OPENEYE_Name	(2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]propanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])C)COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@H]([NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/fC11H15N2O7P/h13H/q-2
InChI_3D	1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p+1/t7-/m1/s1
AuxInfo	1/1/N:7,8,1,9,10,5,11,2,3,4,6,12,13,16,14,17,15,18,19,20,21/E:(15,16)(17,18,19)/F:m/E:m/rA:36cCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6s8;s1d5;s9s11;d6;;s4;s6;;;s10;d15s18s19s20;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s16;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;1.735,2.0001,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-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;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-3,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB01993_p7;DB04467_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p7.sdf