CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02497_s0_p0 (2771)

Formula C₆H₁₄NO₈P

MW 259.15

InChIKey ZWZWYGMENQVNFU-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.04

logP -1.4146

PSA 169.35

MR 49.7541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.89384

PM7_Total_Energy_ev -3652.90599

PM7_Electronic_Energy_ev -20687.7999

PM7_Dipole_Debye 3.26827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 250.64

PM7_COSMO_Volue_cubic_ang 277.42

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 9.601

PM7_Global_Hardness_ev 4.8005

PM7_Global_Softness_ev 0.20831163420477034

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.200125

PM7_Electrophilicity_ev 2.9617285959795856

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)OCC(CO)O)N)O

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

InChI 1/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,2,6,5,1,7,11,12,8,10,9,13,15,14,16/E:(10,11)(12,13)/F:3,4,2,6,5,1,7,11,12,10,8,13,9,15,14,16/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s1;s3;s6;;s2;s4;d9s13s14s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;s13;/rC:;.366,-1.366,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.4019,-6.6962,0;-.268,-4.4641,0;2.9641,-2.866,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.1519,-7.1292,0;-.701,-4.7141,0;3.3971,-2.616,0;

Duplicates DB02497_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.sdf

Formula	C₆H₁₄NO₈P
MW	259.15
InChIKey	ZWZWYGMENQVNFU-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.04
logP	-1.4146
PSA	169.35
MR	49.7541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.89384
PM7_Total_Energy_ev	-3652.90599
PM7_Electronic_Energy_ev	-20687.7999
PM7_Dipole_Debye	3.26827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	250.64
PM7_COSMO_Volue_cubic_ang	277.42
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	9.601
PM7_Global_Hardness_ev	4.8005
PM7_Global_Softness_ev	0.20831163420477034
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.200125
PM7_Electrophilicity_ev	2.9617285959795856
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(CO)O)N)O
Canonical_SMILES	OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,2,6,5,1,7,11,12,8,10,9,13,15,14,16/E:(10,11)(12,13)/F:3,4,2,6,5,1,7,11,12,10,8,13,9,15,14,16/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s1;s3;s6;;s2;s4;d9s13s14s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;s13;/rC:;.366,-1.366,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.4019,-6.6962,0;-.268,-4.4641,0;2.9641,-2.866,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.1519,-7.1292,0;-.701,-4.7141,0;3.3971,-2.616,0;
Duplicates	DB02497_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02497_s0_p0.sdf