CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106578 (6949)

Formula C₁₇H₂₁Br₂N₂O₄P

MW 508.15

InChIKey QEEQWVJKPOVKIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 3.7701

PSA 76.73

MR 109.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.14979

PM7_Total_Energy_ev -4545.40605

PM7_Electronic_Energy_ev -35975.81451

PM7_Dipole_Debye 3.5759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 397.63

PM7_COSMO_Volue_cubic_ang 484.18

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 3.9553966905187834

OPENEYE_Name 2-[bis[2-bromoethyl(methyl)amino]phosphoryloxymethyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N(C)CCBr)N(C)CCBr

Canonical_SMILES BrCCN(P(=O)(N(CCBr)C)OCC1=CC(=O)c2c(C1=O)cccc2)C

InChI 1/C17H21Br2N2O4P/c1-20(9-7-18)26(24,21(2)10-8-19)25-12-13-11-16(22)14-5-3-4-6-15(14)17(13)23/h3-6,11H,7-10,12H2,1-2H3

InChI_3D 1S/C17H21Br2N2O4P/c1-20(9-7-18)26(24,21(2)10-8-19)25-12-13-11-16(22)14-5-3-4-6-15(14)17(13)23/h3-6,11H,7-10,12H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,16,17,14,15,7,13,10,5,6,8,9,25,26,18,19,20,21,22,23,24/E:(1,2)(7,8)(9,10)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOPBrBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;s10;;;s14;s15;s11s14;s12s15;d8;d9;;s13;s18s19d22s23;s16;s17;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;7.5714,1.643,0;4.5709,3.3742,0;4.3394,1.5081,0;6.0716,.7765,0;6.0707,4.2407,0;5.5719,-.0896,0;6.5705,5.1068,0;6.5714,1.6427,0;5.5709,3.3745,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.9371,3.0088,0;5.2053,2.0084,0;6.0712,2.5086,0;5.0721,-.9558,0;7.0702,5.973,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;7.5713,2.143,0;7.5715,1.143,0;8.0714,1.6431,0;4.5708,3.8742,0;4.0709,3.3741,0;4.5711,2.8742,0;4.0893,1.9411,0;4.5895,1.0752,0;5.6386,1.0264,0;6.5047,.5267,0;6.5038,3.9908,0;5.6376,4.4905,0;5.1388,.1603,0;6.005,-.3395,0;7.0036,4.8569,0;6.1374,5.3567,0;

Duplicates CHEMBL106578

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.sdf

Formula	C₁₇H₂₁Br₂N₂O₄P
MW	508.15
InChIKey	QEEQWVJKPOVKIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	3.7701
PSA	76.73
MR	109.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.14979
PM7_Total_Energy_ev	-4545.40605
PM7_Electronic_Energy_ev	-35975.81451
PM7_Dipole_Debye	3.5759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	397.63
PM7_COSMO_Volue_cubic_ang	484.18
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	3.9553966905187834
OPENEYE_Name	2-[bis[2-bromoethyl(methyl)amino]phosphoryloxymethyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N(C)CCBr)N(C)CCBr
Canonical_SMILES	BrCCN(P(=O)(N(CCBr)C)OCC1=CC(=O)c2c(C1=O)cccc2)C
InChI	1/C17H21Br2N2O4P/c1-20(9-7-18)26(24,21(2)10-8-19)25-12-13-11-16(22)14-5-3-4-6-15(14)17(13)23/h3-6,11H,7-10,12H2,1-2H3
InChI_3D	1S/C17H21Br2N2O4P/c1-20(9-7-18)26(24,21(2)10-8-19)25-12-13-11-16(22)14-5-3-4-6-15(14)17(13)23/h3-6,11H,7-10,12H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,16,17,14,15,7,13,10,5,6,8,9,25,26,18,19,20,21,22,23,24/E:(1,2)(7,8)(9,10)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOPBrBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;s10;;;s14;s15;s11s14;s12s15;d8;d9;;s13;s18s19d22s23;s16;s17;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;7.5714,1.643,0;4.5709,3.3742,0;4.3394,1.5081,0;6.0716,.7765,0;6.0707,4.2407,0;5.5719,-.0896,0;6.5705,5.1068,0;6.5714,1.6427,0;5.5709,3.3745,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.9371,3.0088,0;5.2053,2.0084,0;6.0712,2.5086,0;5.0721,-.9558,0;7.0702,5.973,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;7.5713,2.143,0;7.5715,1.143,0;8.0714,1.6431,0;4.5708,3.8742,0;4.0709,3.3741,0;4.5711,2.8742,0;4.0893,1.9411,0;4.5895,1.0752,0;5.6386,1.0264,0;6.5047,.5267,0;6.5038,3.9908,0;5.6376,4.4905,0;5.1388,.1603,0;6.005,-.3395,0;7.0036,4.8569,0;6.1374,5.3567,0;
Duplicates	CHEMBL106578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106578.sdf