CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106605 (6980)

Formula C₁₈H₂₃Br₂N₂O₄P

MW 522.17

InChIKey SXKYUDTYRNMOAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

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 4

logP 4.1602

PSA 76.73

MR 113.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.54197

PM7_Total_Energy_ev -4695.50873

PM7_Electronic_Energy_ev -38729.79919

PM7_Dipole_Debye 3.51505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 409.47

PM7_COSMO_Volue_cubic_ang 508.53

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 3.8139488308420897

OPENEYE_Name 2-[bis[2-bromoethyl(methyl)amino]phosphoryloxymethyl]-3-methyl-naphthalene-1,4-dione

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

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

InChI 1/C18H23Br2N2O4P/c1-13-16(18(24)15-7-5-4-6-14(15)17(13)23)12-26-27(25,21(2)10-8-19)22(3)11-9-20/h4-7H,8-12H2,1-3H3

InChI_3D 1S/C18H23Br2N2O4P/c1-13-16(18(24)15-7-5-4-6-14(15)17(13)23)12-26-27(25,21(2)10-8-19)22(3)11-9-20/h4-7H,8-12H2,1-3H3

AuxInfo 1/0/N:11,12,13,1,2,3,4,17,18,15,16,14,9,5,6,10,7,8,26,27,19,20,21,22,23,24,25/E:(2,3)(8,9)(10,11)(19,20)(21,22)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOPBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;;;s10;;;s15;s16;s12s15;s13s16;d7;d8;;s14;s19s20d23s24;s17;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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;4.5709,3.3742,0;6.0716,.7766,0;4.3394,1.5081,0;6.0707,4.2407,0;7.5714,1.643,0;6.5705,5.1068,0;8.5714,1.6432,0;5.5709,3.3745,0;6.5714,1.6427,0;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;7.0702,5.973,0;9.5714,1.6435,0;-.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;4.5708,3.8742,0;4.5711,2.8742,0;4.0709,3.3741,0;5.6386,1.0264,0;6.5047,.5267,0;5.8218,.3435,0;4.5895,1.0752,0;4.0893,1.9411,0;6.5038,3.9908,0;5.6376,4.4905,0;7.5713,2.143,0;7.5715,1.143,0;7.0036,4.8569,0;6.1374,5.3567,0;8.5713,2.1432,0;8.5715,1.1432,0;

Duplicates CHEMBL106605

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.sdf

Formula	C₁₈H₂₃Br₂N₂O₄P
MW	522.17
InChIKey	SXKYUDTYRNMOAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
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	4
logP	4.1602
PSA	76.73
MR	113.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.54197
PM7_Total_Energy_ev	-4695.50873
PM7_Electronic_Energy_ev	-38729.79919
PM7_Dipole_Debye	3.51505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	409.47
PM7_COSMO_Volue_cubic_ang	508.53
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	3.8139488308420897
OPENEYE_Name	2-[bis[2-bromoethyl(methyl)amino]phosphoryloxymethyl]-3-methyl-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)COP(=O)(N(C)CCBr)N(C)CCBr)C
Canonical_SMILES	BrCCN(P(=O)(N(CCBr)C)OCC1=C(C)C(=O)c2c(C1=O)cccc2)C
InChI	1/C18H23Br2N2O4P/c1-13-16(18(24)15-7-5-4-6-14(15)17(13)23)12-26-27(25,21(2)10-8-19)22(3)11-9-20/h4-7H,8-12H2,1-3H3
InChI_3D	1S/C18H23Br2N2O4P/c1-13-16(18(24)15-7-5-4-6-14(15)17(13)23)12-26-27(25,21(2)10-8-19)22(3)11-9-20/h4-7H,8-12H2,1-3H3
AuxInfo	1/0/N:11,12,13,1,2,3,4,17,18,15,16,14,9,5,6,10,7,8,26,27,19,20,21,22,23,24,25/E:(2,3)(8,9)(10,11)(19,20)(21,22)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOPBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;;;s10;;;s15;s16;s12s15;s13s16;d7;d8;;s14;s19s20d23s24;s17;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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;4.5709,3.3742,0;6.0716,.7766,0;4.3394,1.5081,0;6.0707,4.2407,0;7.5714,1.643,0;6.5705,5.1068,0;8.5714,1.6432,0;5.5709,3.3745,0;6.5714,1.6427,0;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;7.0702,5.973,0;9.5714,1.6435,0;-.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;4.5708,3.8742,0;4.5711,2.8742,0;4.0709,3.3741,0;5.6386,1.0264,0;6.5047,.5267,0;5.8218,.3435,0;4.5895,1.0752,0;4.0893,1.9411,0;6.5038,3.9908,0;5.6376,4.4905,0;7.5713,2.143,0;7.5715,1.143,0;7.0036,4.8569,0;6.1374,5.3567,0;8.5713,2.1432,0;8.5715,1.1432,0;
Duplicates	CHEMBL106605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106605.sdf