CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110759_s0 (11645)

Formula C₁₅H₁₆BrCl₂N₂O₄P

MW 470.09

InChIKey KZFKSZKFQQLGMJ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.2779

PSA 99.51

MR 101.092

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.3776

PM7_Total_Energy_ev -4543.78756

PM7_Electronic_Energy_ev -33934.22683

PM7_Dipole_Debye 5.81284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -2.198

PM7_COSMO_Area_square_ang 371.29

PM7_COSMO_Volue_cubic_ang 443.04

PM7_Electron_Affinity_ev 2.198

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 4.541657427937916

OPENEYE_Name 2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]-3-bromo-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)Br)COP(=O)(N)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@](=O)(OCC1=C(Br)C(=O)c2c(C1=O)cccc2)N)CCCl

InChI 1/C15H16BrCl2N2O4P/c16-13-12(9-24-25(19,23)20(7-5-17)8-6-18)14(21)10-3-1-2-4-11(10)15(13)22/h1-4H,5-9H2,(H2,19,23)/f/h19H2

InChI_3D 1S/C15H16BrCl2N2O4P/c16-13-12(9-24-25(19,23)20(7-5-17)8-6-18)14(21)10-3-1-2-4-11(10)15(13)22/h1-4H,5-9H2,(H2,19,23)/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,15,12,13,11,5,6,9,10,7,8,25,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNOOOOPClClBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;;;s12;s13;;s12s13;d7;d8;;s11;s16s17d20s21;s14;s15;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.9902,-.873,0;5.2221,-2.739,0;6.722,-3.6052,0;4.2221,-2.7389,0;7.2219,-4.4713,0;7.2223,-1.0072,0;6.2221,-2.7391,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5881,-2.3733,0;5.8562,-1.3731,0;6.7222,-1.8732,0;3.2221,-2.7388,0;7.7218,-5.3374,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7402,-1.306,0;5.2403,-.44,0;5.222,-3.239,0;5.2221,-2.239,0;7.155,-3.3553,0;6.2889,-3.8552,0;4.222,-3.2389,0;4.2221,-2.2389,0;7.6549,-4.2214,0;6.7888,-4.7213,0;7.7223,-1.0073,0;6.9723,-.5742,0;

Duplicates CHEMBL110759_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.sdf

Formula	C₁₅H₁₆BrCl₂N₂O₄P
MW	470.09
InChIKey	KZFKSZKFQQLGMJ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.2779
PSA	99.51
MR	101.092
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.3776
PM7_Total_Energy_ev	-4543.78756
PM7_Electronic_Energy_ev	-33934.22683
PM7_Dipole_Debye	5.81284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-2.198
PM7_COSMO_Area_square_ang	371.29
PM7_COSMO_Volue_cubic_ang	443.04
PM7_Electron_Affinity_ev	2.198
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	4.541657427937916
OPENEYE_Name	2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]-3-bromo-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)Br)COP(=O)(N)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@](=O)(OCC1=C(Br)C(=O)c2c(C1=O)cccc2)N)CCCl
InChI	1/C15H16BrCl2N2O4P/c16-13-12(9-24-25(19,23)20(7-5-17)8-6-18)14(21)10-3-1-2-4-11(10)15(13)22/h1-4H,5-9H2,(H2,19,23)/f/h19H2
InChI_3D	1S/C15H16BrCl2N2O4P/c16-13-12(9-24-25(19,23)20(7-5-17)8-6-18)14(21)10-3-1-2-4-11(10)15(13)22/h1-4H,5-9H2,(H2,19,23)/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,15,12,13,11,5,6,9,10,7,8,25,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNOOOOPClClBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;;;s12;s13;;s12s13;d7;d8;;s11;s16s17d20s21;s14;s15;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.9902,-.873,0;5.2221,-2.739,0;6.722,-3.6052,0;4.2221,-2.7389,0;7.2219,-4.4713,0;7.2223,-1.0072,0;6.2221,-2.7391,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5881,-2.3733,0;5.8562,-1.3731,0;6.7222,-1.8732,0;3.2221,-2.7388,0;7.7218,-5.3374,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7402,-1.306,0;5.2403,-.44,0;5.222,-3.239,0;5.2221,-2.239,0;7.155,-3.3553,0;6.2889,-3.8552,0;4.222,-3.2389,0;4.2221,-2.2389,0;7.6549,-4.2214,0;6.7888,-4.7213,0;7.7223,-1.0073,0;6.9723,-.5742,0;
Duplicates	CHEMBL110759_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110759_s0.sdf