CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16171 (12883)

Formula C₁₀H₁₅N₂O₇P

MW 306.21

InChIKey PQUZXFMHVSMUNG-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.35

logP 0.804

PSA 172.15

MR 67.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.73424

PM7_Total_Energy_ev -4048.328

PM7_Electronic_Energy_ev -25539.46606

PM7_Dipole_Debye 2.52021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 293.11

PM7_COSMO_Volue_cubic_ang 328.63

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.0209626941685763

OPENEYE_Name (2~{S})-2-hydrazino-3-(3-hydroxy-4-phosphonooxy-phenyl)-2-methyl-propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)(C)NN)O)OP(=O)(O)O

Canonical_SMILES NN[C@](C(=O)O)(Cc1ccc(c(c1)O)OP(=O)(O)O)C

InChI 1/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/f/h14,16-17H

InChI_3D 1S/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,6,5,7,10,11,12,15,13,16,14,17,18,19,20/E:(14,15)(16,17,18)/F:8,1,2,3,9,4,6,5,7,10,11,12,15,16,13,17,18,14,19,20/E:(16,17)/rA:35cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;;s10s11;d7;;s6;s7;;;s5;d14s17s18s19;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s12;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.0994,.3588,0;-4.1147,1.3681,0;0,3.0104,0;2.6006,1.227,0;-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;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.0956,-2.2378,0;2.345,-2.6697,0;1.5968,-1.3696,0;-.433,3.2604,0;2.8512,1.6597,0;-4.2527,2.7337,0;-2.9963,.5724,0;

Duplicates DB16171

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.sdf

Formula	C₁₀H₁₅N₂O₇P
MW	306.21
InChIKey	PQUZXFMHVSMUNG-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.35
logP	0.804
PSA	172.15
MR	67.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.73424
PM7_Total_Energy_ev	-4048.328
PM7_Electronic_Energy_ev	-25539.46606
PM7_Dipole_Debye	2.52021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	293.11
PM7_COSMO_Volue_cubic_ang	328.63
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.0209626941685763
OPENEYE_Name	(2~{S})-2-hydrazino-3-(3-hydroxy-4-phosphonooxy-phenyl)-2-methyl-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)(C)NN)O)OP(=O)(O)O
Canonical_SMILES	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)OP(=O)(O)O)C
InChI	1/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/f/h14,16-17H
InChI_3D	1S/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,6,5,7,10,11,12,15,13,16,14,17,18,19,20/E:(14,15)(16,17,18)/F:8,1,2,3,9,4,6,5,7,10,11,12,15,16,13,17,18,14,19,20/E:(16,17)/rA:35cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;;s10s11;d7;;s6;s7;;;s5;d14s17s18s19;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s12;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.0994,.3588,0;-4.1147,1.3681,0;0,3.0104,0;2.6006,1.227,0;-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;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.0956,-2.2378,0;2.345,-2.6697,0;1.5968,-1.3696,0;-.433,3.2604,0;2.8512,1.6597,0;-4.2527,2.7337,0;-2.9963,.5724,0;
Duplicates	DB16171
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16171.sdf