CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100483 (507)

Formula C₆H₉BrN₂O₆P₂

MW 347

InChIKey QMTRPEYMFKONLX-RADANHNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 0.968

PSA 159.6

MR 63.2169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.01967

PM7_Total_Energy_ev -3580.1344

PM7_Electronic_Energy_ev -19648.21828

PM7_Dipole_Debye 3.6565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 267.04

PM7_COSMO_Volue_cubic_ang 294.78

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.5589061675065996

OPENEYE_Name [[(5-bromo-2-pyridyl)amino]-phosphono-methyl]phosphonic acid

SMILES c1cc(ncc1Br)NC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES Brc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O

InChI 1/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H

InChI_3D 1S/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,17,7,8,9,11,12,10,13,14,15,16/E:(10,11,12,13,14,15)(16,17)/gE:(2,3)/F:1,2,3,4,5,6,17,7,8,11,12,9,13,14,10,15,16/E:(10,11,13,14)(12,15)(16,17)/rA:26nCCCCCCNNOOOOOOPPBrHHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s5s6;;;;;;;s6d9s11s12;s6d10s13s14;s4;s1;s2;s3;s6;s8;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.3886,3.3732,0;0,2.0104,0;-2.3856,2.3732,0;-1.3856,2.3762,0;-3.3915,4.3703,0;-1.3915,4.3762,0;-.3886,3.3791,0;-3.3856,2.3703,0;-4.3886,3.3673,0;-1.3886,3.3762,0;-3.3886,3.3703,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.39,3.8732,0;-2.8179,2.1219,0;-.9593,4.6274,0;-.1399,3.8129,0;-3.8179,2.119,0;-4.6398,3.7996,0;

Duplicates CHEMBL100483

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.sdf

Formula	C₆H₉BrN₂O₆P₂
MW	347
InChIKey	QMTRPEYMFKONLX-RADANHNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	0.968
PSA	159.6
MR	63.2169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.01967
PM7_Total_Energy_ev	-3580.1344
PM7_Electronic_Energy_ev	-19648.21828
PM7_Dipole_Debye	3.6565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	267.04
PM7_COSMO_Volue_cubic_ang	294.78
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.5589061675065996
OPENEYE_Name	[[(5-bromo-2-pyridyl)amino]-phosphono-methyl]phosphonic acid
SMILES	c1cc(ncc1Br)NC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	Brc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O
InChI	1/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H
InChI_3D	1S/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,17,7,8,9,11,12,10,13,14,15,16/E:(10,11,12,13,14,15)(16,17)/gE:(2,3)/F:1,2,3,4,5,6,17,7,8,11,12,9,13,14,10,15,16/E:(10,11,13,14)(12,15)(16,17)/rA:26nCCCCCCNNOOOOOOPPBrHHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s5s6;;;;;;;s6d9s11s12;s6d10s13s14;s4;s1;s2;s3;s6;s8;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.3886,3.3732,0;0,2.0104,0;-2.3856,2.3732,0;-1.3856,2.3762,0;-3.3915,4.3703,0;-1.3915,4.3762,0;-.3886,3.3791,0;-3.3856,2.3703,0;-4.3886,3.3673,0;-1.3886,3.3762,0;-3.3886,3.3703,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.39,3.8732,0;-2.8179,2.1219,0;-.9593,4.6274,0;-.1399,3.8129,0;-3.8179,2.119,0;-4.6398,3.7996,0;
Duplicates	CHEMBL100483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100483.sdf