CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01962_p0 (2204)

Formula C₉H₁₂NO₆P

MW 261.17

InChIKey DCWXELXMIBXGTH-IEIXWHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.36

logP 0.8128

PSA 139.89

MR 58.1733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.75798

PM7_Total_Energy_ev -3404.23728

PM7_Electronic_Energy_ev -18998.50194

PM7_Dipole_Debye 3.49987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 260.64

PM7_COSMO_Volue_cubic_ang 280.75

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.1818217935934188

OPENEYE_Name (2~{S})-2-amino-3-(4-phosphonooxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)N

InChI 1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H

InChI_3D 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,12,14,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:1,2,3,4,8,5,6,9,7,10,13,11,14,15,12,16,17/E:(1,2)(3,4)(13,14)/rA:29cCCCCCCCCCNOOOOOOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;s7;;;s6;d12s14s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.7321,4.7604,0;1.5,-1.134,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB01962_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.sdf

Formula	C₉H₁₂NO₆P
MW	261.17
InChIKey	DCWXELXMIBXGTH-IEIXWHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.36
logP	0.8128
PSA	139.89
MR	58.1733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.75798
PM7_Total_Energy_ev	-3404.23728
PM7_Electronic_Energy_ev	-18998.50194
PM7_Dipole_Debye	3.49987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	260.64
PM7_COSMO_Volue_cubic_ang	280.75
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.1818217935934188
OPENEYE_Name	(2~{S})-2-amino-3-(4-phosphonooxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)N
InChI	1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H
InChI_3D	1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,12,14,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:1,2,3,4,8,5,6,9,7,10,13,11,14,15,12,16,17/E:(1,2)(3,4)(13,14)/rA:29cCCCCCCCCCNOOOOOOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;s7;;;s6;d12s14s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.7321,4.7604,0;1.5,-1.134,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB01962_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p0.sdf