CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08016 (7534)

Formula C₈H₁₂ClN₂O₆P

MW 298.62

InChIKey DAUATIBSDSXXHA-MWVJLLRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.1486

PSA 142.29

MR 64.1525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.03014

PM7_Total_Energy_ev -3735.36907

PM7_Electronic_Energy_ev -20862.32034

PM7_Dipole_Debye 2.38404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 287.32

PM7_COSMO_Volue_cubic_ang 301.95

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 3.447717770322297

OPENEYE_Name 4-(6-chloro-2,4-dioxo-1~{H}-pyrimidin-5-yl)butyl dihydrogen phosphate

SMILES c1(c([nH]c(=O)[nH]c1=O)Cl)CCCCOP(=O)(O)O

Canonical_SMILES Clc1[nH]c(=O)[nH]c(=O)c1CCCCOP(=O)(O)O

InChI 1/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)/f/h10-11,14-15H

InChI_3D 1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)

AuxInfo 1/1/N:6,7,5,8,1,2,3,4,18,9,10,11,12,13,14,15,16,17/E:(14,15,16)/F:6,7,5,8,1,2,3,4,18,9,10,11,12,14,15,13,16,17/E:(14,15)/rA:30nCCCCCCCCNNOOOOOOPClHHHHHHHHHHHH/rB:d1;s1;;s1;s5;s6;s7;s2s4;s3s4;d3;d4;;;;s8;d13s14s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-3.4613,-2.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0573,-3.5084,0;-5.6932,-2.1418,0;-4.6908,-3.8725,0;-4.3267,-2.506,0;-5.192,-3.0072,0;-.8675,1.5026,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.2107,-2.4375,0;-3.7119,-1.5721,0;.8674,2.0126,0;2.1675,-.2506,0;-6.1932,-2.1425,0;-4.1908,-3.8718,0;

Duplicates DB08016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.sdf

Formula	C₈H₁₂ClN₂O₆P
MW	298.62
InChIKey	DAUATIBSDSXXHA-MWVJLLRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.1486
PSA	142.29
MR	64.1525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.03014
PM7_Total_Energy_ev	-3735.36907
PM7_Electronic_Energy_ev	-20862.32034
PM7_Dipole_Debye	2.38404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	287.32
PM7_COSMO_Volue_cubic_ang	301.95
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	3.447717770322297
OPENEYE_Name	4-(6-chloro-2,4-dioxo-1~{H}-pyrimidin-5-yl)butyl dihydrogen phosphate
SMILES	c1(c([nH]c(=O)[nH]c1=O)Cl)CCCCOP(=O)(O)O
Canonical_SMILES	Clc1[nH]c(=O)[nH]c(=O)c1CCCCOP(=O)(O)O
InChI	1/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)/f/h10-11,14-15H
InChI_3D	1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
AuxInfo	1/1/N:6,7,5,8,1,2,3,4,18,9,10,11,12,13,14,15,16,17/E:(14,15,16)/F:6,7,5,8,1,2,3,4,18,9,10,11,12,14,15,13,16,17/E:(14,15)/rA:30nCCCCCCCCNNOOOOOOPClHHHHHHHHHHHH/rB:d1;s1;;s1;s5;s6;s7;s2s4;s3s4;d3;d4;;;;s8;d13s14s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-3.4613,-2.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0573,-3.5084,0;-5.6932,-2.1418,0;-4.6908,-3.8725,0;-4.3267,-2.506,0;-5.192,-3.0072,0;-.8675,1.5026,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.2107,-2.4375,0;-3.7119,-1.5721,0;.8674,2.0126,0;2.1675,-.2506,0;-6.1932,-2.1425,0;-4.1908,-3.8718,0;
Duplicates	DB08016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08016.sdf