CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16683_p7 (13071)

Formula C₉H₁₀NO₇P

MW 275.15

InChIKey YNDMEEULGSTYJT-XVJFRABNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.64

logP -0.8987

PSA 161.74

MR 61.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.7529

PM7_Total_Energy_ev -3672.28395

PM7_Electronic_Energy_ev -22326.00848

PM7_Dipole_Debye 7.69789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.79

PM7_LUMO_Energy_ev 5.986

PM7_COSMO_Area_square_ang 233.2

PM7_COSMO_Volue_cubic_ang 269.03

PM7_Electron_Affinity_ev -5.986

PM7_Ionization_Energy_ev 1.79

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev 2.098

PM7_Electronigativity_ev -2.098

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 0.5660498971193416

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-hydroxy-4-phosphonatooxy-phenyl)propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)OP(=O)([O-])[O-]

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)O)OP(=O)(O)O)[NH3+]

InChI 1/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/p-2/fC9H10NO7P/h10H/q-2

InChI_3D 1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/p+1/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,6,5,7,10,13,11,14,12,15,16,17,18/E:(12,13)(14,15,16)/F:m/E:m/rA:28cCCCCCCCCCN+OOOO-O-O-OPHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;;s6;s7;;;s5;d12s15s16s17;s1;s2;s3;s8;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-4.1147,1.3681,0;0,3.0104,0;2.5956,-2.2371,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates DB16683_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.sdf

Formula	C₉H₁₀NO₇P
MW	275.15
InChIKey	YNDMEEULGSTYJT-XVJFRABNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.64
logP	-0.8987
PSA	161.74
MR	61.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.7529
PM7_Total_Energy_ev	-3672.28395
PM7_Electronic_Energy_ev	-22326.00848
PM7_Dipole_Debye	7.69789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.79
PM7_LUMO_Energy_ev	5.986
PM7_COSMO_Area_square_ang	233.2
PM7_COSMO_Volue_cubic_ang	269.03
PM7_Electron_Affinity_ev	-5.986
PM7_Ionization_Energy_ev	1.79
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	2.098
PM7_Electronigativity_ev	-2.098
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	0.5660498971193416
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-hydroxy-4-phosphonatooxy-phenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)OP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)OP(=O)(O)O)[NH3+]
InChI	1/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/p-2/fC9H10NO7P/h10H/q-2
InChI_3D	1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,6,5,7,10,13,11,14,12,15,16,17,18/E:(12,13)(14,15,16)/F:m/E:m/rA:28cCCCCCCCCCN+OOOO-O-O-OPHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;;s6;s7;;;s5;d12s15s16s17;s1;s2;s3;s8;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-4.1147,1.3681,0;0,3.0104,0;2.5956,-2.2371,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	DB16683_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p7.sdf