CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106924_s0 (7350)

Formula C₁₆H₁₉Cl₂N₂O₄P

MW 405.22

InChIKey UUZZTXDOLUXZNC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

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 2.78

logP 3.9454

PSA 99.51

MR 98.0289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.8987

PM7_Total_Energy_ev -4485.3681

PM7_Electronic_Energy_ev -33672.15278

PM7_Dipole_Debye 3.7999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.837

PM7_COSMO_Area_square_ang 374.25

PM7_COSMO_Volue_cubic_ang 451.97

PM7_Electron_Affinity_ev 1.837

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.365

PM7_Electronigativity_ev 5.365

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 4.079255243764172

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

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

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

InChI 1/C16H19Cl2N2O4P/c1-11-14(10-24-25(19,23)20(8-6-17)9-7-18)16(22)13-5-3-2-4-12(13)15(11)21/h2-5H,6-10H2,1H3,(H2,19,23)/f/h19H2

InChI_3D 1S/C16H19Cl2N2O4P/c1-11-14(10-24-25(19,23)20(8-6-17)9-7-18)16(22)13-5-3-2-4-12(13)15(11)21/h2-5H,6-10H2,1H3,(H2,19,23)/t25-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,15,16,13,14,12,9,5,6,10,7,8,24,25,17,18,19,20,21,22,23/E:(6,7)(8,9)(17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s10;;;s13;s14;;s13s14;d7;d8;;s12;s17s18d21s22;s15;s16;s1;s2;s3;s4;s11;s11;s11;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;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.9888,1.8833,0;6.7201,4.6158,0;5.2204,3.7494,0;7.2199,5.482,0;4.2204,3.7491,0;7.2208,2.0179,0;6.2204,3.7497,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5865,3.384,0;5.8547,2.3835,0;6.7206,2.8838,0;7.7197,6.3481,0;3.2204,3.7489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.2389,1.4504,0;4.7387,2.3163,0;6.287,4.8657,0;7.1532,4.3659,0;5.2205,3.2494,0;5.2202,4.2494,0;6.7868,5.7319,0;7.653,5.2321,0;4.2205,3.2491,0;4.2202,4.2491,0;6.9709,1.5848,0;7.7208,2.018,0;

Duplicates CHEMBL106924_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.sdf

Formula	C₁₆H₁₉Cl₂N₂O₄P
MW	405.22
InChIKey	UUZZTXDOLUXZNC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
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	2.78
logP	3.9454
PSA	99.51
MR	98.0289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.8987
PM7_Total_Energy_ev	-4485.3681
PM7_Electronic_Energy_ev	-33672.15278
PM7_Dipole_Debye	3.7999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.837
PM7_COSMO_Area_square_ang	374.25
PM7_COSMO_Volue_cubic_ang	451.97
PM7_Electron_Affinity_ev	1.837
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.365
PM7_Electronigativity_ev	5.365
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	4.079255243764172
OPENEYE_Name	2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]-3-methyl-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)COP(=O)(N)N(CCCl)CCCl)C
Canonical_SMILES	ClCCN([P@@](=O)(OCC1=C(C)C(=O)c2c(C1=O)cccc2)N)CCCl
InChI	1/C16H19Cl2N2O4P/c1-11-14(10-24-25(19,23)20(8-6-17)9-7-18)16(22)13-5-3-2-4-12(13)15(11)21/h2-5H,6-10H2,1H3,(H2,19,23)/f/h19H2
InChI_3D	1S/C16H19Cl2N2O4P/c1-11-14(10-24-25(19,23)20(8-6-17)9-7-18)16(22)13-5-3-2-4-12(13)15(11)21/h2-5H,6-10H2,1H3,(H2,19,23)/t25-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,15,16,13,14,12,9,5,6,10,7,8,24,25,17,18,19,20,21,22,23/E:(6,7)(8,9)(17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s10;;;s13;s14;;s13s14;d7;d8;;s12;s17s18d21s22;s15;s16;s1;s2;s3;s4;s11;s11;s11;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;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.9888,1.8833,0;6.7201,4.6158,0;5.2204,3.7494,0;7.2199,5.482,0;4.2204,3.7491,0;7.2208,2.0179,0;6.2204,3.7497,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5865,3.384,0;5.8547,2.3835,0;6.7206,2.8838,0;7.7197,6.3481,0;3.2204,3.7489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.2389,1.4504,0;4.7387,2.3163,0;6.287,4.8657,0;7.1532,4.3659,0;5.2205,3.2494,0;5.2202,4.2494,0;6.7868,5.7319,0;7.653,5.2321,0;4.2205,3.2491,0;4.2202,4.2491,0;6.9709,1.5848,0;7.7208,2.018,0;
Duplicates	CHEMBL106924_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106924_s0.sdf