CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04696 (5018)

Formula C₂₄H₁₃Br₂ClO₄

MW 560.63

InChIKey GFGZCXHXQCQRFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.31

logP 6.8917

PSA 66.76

MR 126.585

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.79672

PM7_Total_Energy_ev -5015.04444

PM7_Electronic_Energy_ev -42362.98273

PM7_Dipole_Debye 5.45892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.828

PM7_COSMO_Area_square_ang 418.17

PM7_COSMO_Volue_cubic_ang 505.11

PM7_Electron_Affinity_ev 1.828

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -5.605

PM7_Electronigativity_ev 5.605

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 4.158859544612126

OPENEYE_Name 4,4-bis(3-bromo-4-hydroxy-phenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

SMILES c1cc2c3c(ccc2Cl)C(=O)OC(c3c1)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O

Canonical_SMILES Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O

InChI 1/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

InChI_3D 1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

AuxInfo 1/0/N:1,2,4,5,6,3,9,7,8,10,11,15,16,12,14,17,21,22,20,18,19,13,23,24,30,31,29,27,28,25,26/E:(4,5)(8,9)(10,11)(12,13)(17,18)(20,21)(25,26)(28,29)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCOOOOClBrBrHHHHHHHHHHHHH/rB:d1;;s1;;;d5;d6;d3;;;s2;s12;s3d13;s5d10;s6d11;d4s13;s7;s8;s9d12;s10d18;s11d19;s14;s15s16s17;d23;s23s24;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s28;/rC:;.8707,-.4993,0;3.4848,1.0014,0;0,1.0089,0;-1.2001,1.2972,0;-.689,4.3596,0;-2.1855,1.1267,0;-1.0258,5.3012,0;3.4805,-.0074,0;-1.4909,3.0077,0;.9464,4.9394,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;-.8496,2.2337,0;.2938,4.1748,0;.8707,1.5185,0;-2.8269,1.9007,0;-.3733,6.0657,0;2.6039,-.5053,0;-2.4829,2.8452,0;.6162,5.8887,0;2.6262,2.5061,0;.8761,2.5245,0;3.4979,2.9961,0;1.7576,3.0193,0;-3.8122,1.7302,0;-.7101,7.0073,0;2.5983,-1.5053,0;-3.1209,3.6151,0;1.2654,6.6493,0;-.4326,-.2506,0;.8712,-.9993,0;3.9176,1.2517,0;-.4338,1.2576,0;-.8811,.9122,0;-1.0136,3.9793,0;-2.3587,.6577,0;-1.5176,5.3914,0;3.9121,-.2598,0;-1.3157,3.476,0;1.4378,4.8469,0;-3.9848,1.2609,0;-1.2021,7.0968,0;

Duplicates DB04696

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.sdf

Formula	C₂₄H₁₃Br₂ClO₄
MW	560.63
InChIKey	GFGZCXHXQCQRFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.31
logP	6.8917
PSA	66.76
MR	126.585
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.79672
PM7_Total_Energy_ev	-5015.04444
PM7_Electronic_Energy_ev	-42362.98273
PM7_Dipole_Debye	5.45892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.828
PM7_COSMO_Area_square_ang	418.17
PM7_COSMO_Volue_cubic_ang	505.11
PM7_Electron_Affinity_ev	1.828
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-5.605
PM7_Electronigativity_ev	5.605
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	4.158859544612126
OPENEYE_Name	4,4-bis(3-bromo-4-hydroxy-phenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one
SMILES	c1cc2c3c(ccc2Cl)C(=O)OC(c3c1)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O
Canonical_SMILES	Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O
InChI	1/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChI_3D	1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
AuxInfo	1/0/N:1,2,4,5,6,3,9,7,8,10,11,15,16,12,14,17,21,22,20,18,19,13,23,24,30,31,29,27,28,25,26/E:(4,5)(8,9)(10,11)(12,13)(17,18)(20,21)(25,26)(28,29)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCOOOOClBrBrHHHHHHHHHHHHH/rB:d1;;s1;;;d5;d6;d3;;;s2;s12;s3d13;s5d10;s6d11;d4s13;s7;s8;s9d12;s10d18;s11d19;s14;s15s16s17;d23;s23s24;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s28;/rC:;.8707,-.4993,0;3.4848,1.0014,0;0,1.0089,0;-1.2001,1.2972,0;-.689,4.3596,0;-2.1855,1.1267,0;-1.0258,5.3012,0;3.4805,-.0074,0;-1.4909,3.0077,0;.9464,4.9394,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;-.8496,2.2337,0;.2938,4.1748,0;.8707,1.5185,0;-2.8269,1.9007,0;-.3733,6.0657,0;2.6039,-.5053,0;-2.4829,2.8452,0;.6162,5.8887,0;2.6262,2.5061,0;.8761,2.5245,0;3.4979,2.9961,0;1.7576,3.0193,0;-3.8122,1.7302,0;-.7101,7.0073,0;2.5983,-1.5053,0;-3.1209,3.6151,0;1.2654,6.6493,0;-.4326,-.2506,0;.8712,-.9993,0;3.9176,1.2517,0;-.4338,1.2576,0;-.8811,.9122,0;-1.0136,3.9793,0;-2.3587,.6577,0;-1.5176,5.3914,0;3.9121,-.2598,0;-1.3157,3.476,0;1.4378,4.8469,0;-3.9848,1.2609,0;-1.2021,7.0968,0;
Duplicates	DB04696
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04696.sdf