CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03340_s0_p0 (3622)

Formula C₇H₁₄NO₆P

MW 239.16

InChIKey NJOTXUMMTTYQMQ-KPFGWCCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP 0.4373

PSA 147.73

MR 51.8393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.35552

PM7_Total_Energy_ev -3184.51307

PM7_Electronic_Energy_ev -18156.23015

PM7_Dipole_Debye 3.84273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 231.99

PM7_COSMO_Volue_cubic_ang 264

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 2.3005420394939833

OPENEYE_Name (2~{S})-3-[[(1~{R})-1-amino-2-carboxy-ethyl]-hydroxy-phosphoryl]-2-methyl-propanoic acid

SMILES C(=O)(CC(N)P(=O)(CC(C(=O)O)C)O)O

Canonical_SMILES OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)N

InChI 1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(9,10)(11,12)(13,14)/F:3,4,5,6,7,1,2,8,12,9,13,10,14,11,15/rA:29cCCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4;s7;d1;d2;;s1;s2;;s5s7d11s14;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s12;s13;s14;/rC:;-1.634,-4.8301,0;-3,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-1.634,-5.8301,0;-2.366,-2.0981,0;-.5,.866,0;-.7679,-4.3301,0;-.634,-3.0981,0;-1.5,-2.5981,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.567,-1.9821,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;-.3349,-4.5801,0;-.201,-2.8481,0;

Duplicates DB03340_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.sdf

Formula	C₇H₁₄NO₆P
MW	239.16
InChIKey	NJOTXUMMTTYQMQ-KPFGWCCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	0.4373
PSA	147.73
MR	51.8393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.35552
PM7_Total_Energy_ev	-3184.51307
PM7_Electronic_Energy_ev	-18156.23015
PM7_Dipole_Debye	3.84273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	231.99
PM7_COSMO_Volue_cubic_ang	264
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	2.3005420394939833
OPENEYE_Name	(2~{S})-3-[[(1~{R})-1-amino-2-carboxy-ethyl]-hydroxy-phosphoryl]-2-methyl-propanoic acid
SMILES	C(=O)(CC(N)P(=O)(CC(C(=O)O)C)O)O
Canonical_SMILES	OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)N
InChI	1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(9,10)(11,12)(13,14)/F:3,4,5,6,7,1,2,8,12,9,13,10,14,11,15/rA:29cCCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4;s7;d1;d2;;s1;s2;;s5s7d11s14;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s12;s13;s14;/rC:;-1.634,-4.8301,0;-3,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-1.634,-5.8301,0;-2.366,-2.0981,0;-.5,.866,0;-.7679,-4.3301,0;-.634,-3.0981,0;-1.5,-2.5981,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.567,-1.9821,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;-.3349,-4.5801,0;-.201,-2.8481,0;
Duplicates	DB03340_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03340_s0_p0.sdf