CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16683_p0 (13070)

Formula C₉H₁₂NO₇P

MW 277.17

InChIKey YNDMEEULGSTYJT-FROQBHARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.02

logP 0.5184

PSA 160.12

MR 60.1963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.86697

PM7_Total_Energy_ev -3699.42404

PM7_Electronic_Energy_ev -21258.59599

PM7_Dipole_Debye 2.74919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 270.14

PM7_COSMO_Volue_cubic_ang 291.2

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.0490001594184415

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

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

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

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)/f/h12,14-15H

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)/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:1,2,8,3,4,9,6,5,7,10,13,14,11,15,16,12,17,18/E:(14,15)/rA:30cCCCCCCCCCNOOOOOOOPHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;;s6;s7;;;s5;d12s15s16s17;s1;s2;s3;s8;s8;s9;s10;s10;s13;s14;s15;s16;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-.433,3.2604,0;2.345,-2.6697,0;-4.2527,2.7337,0;-2.9963,.5724,0;

Duplicates DB16683_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.sdf

Formula	C₉H₁₂NO₇P
MW	277.17
InChIKey	YNDMEEULGSTYJT-FROQBHARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.02
logP	0.5184
PSA	160.12
MR	60.1963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.86697
PM7_Total_Energy_ev	-3699.42404
PM7_Electronic_Energy_ev	-21258.59599
PM7_Dipole_Debye	2.74919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	270.14
PM7_COSMO_Volue_cubic_ang	291.2
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.0490001594184415
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxy-4-phosphonooxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)O)OP(=O)(O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)OP(=O)(O)O)N
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)/f/h12,14-15H
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)/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:1,2,8,3,4,9,6,5,7,10,13,14,11,15,16,12,17,18/E:(14,15)/rA:30cCCCCCCCCCNOOOOOOOPHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;;s6;s7;;;s5;d12s15s16s17;s1;s2;s3;s8;s8;s9;s10;s10;s13;s14;s15;s16;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-.433,3.2604,0;2.345,-2.6697,0;-4.2527,2.7337,0;-2.9963,.5724,0;
Duplicates	DB16683_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16683_p0.sdf