CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193094 (2535556)

Formula C₂₈H₂₂Br₂O₇

MW 630.29

InChIKey HOZQUNOKOVVPQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 6.7471

PSA 127.45

MR 148.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.3332

PM7_Total_Energy_ev -6248.04693

PM7_Electronic_Energy_ev -58643.82572

PM7_Dipole_Debye 2.26446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 473.57

PM7_COSMO_Volue_cubic_ang 590.5

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.3367685185185185

OPENEYE_Name 10-bromo-7-(3-bromo-6-hydroxy-4-methoxy-2-methyl-phenyl)-2,4,6,9-tetrahydroxy-12,12-dimethyl-tetracen-5-one

SMILES c1c2c(c(cc(c2Br)O)c3c(c(c(cc3O)OC)Br)C)c(c4c1C(c5cc(cc(c5C4=O)O)O)(C)C)O

Canonical_SMILES COc1cc(O)c(c(c1Br)C)c1cc(O)c(c2c1c(O)c1C(=O)c3c(O)cc(cc3C(c1c2)(C)C)O)Br

InChI 1/C28H22Br2O7/c1-10-20(17(33)9-19(37-4)24(10)29)12-8-18(34)25(30)13-7-15-23(26(35)21(12)13)27(36)22-14(28(15,2)3)5-11(31)6-16(22)32/h5-9,31-35H,1-4H3

InChI_3D 1S/C28H22Br2O7/c1-10-20(17(33)9-19(37-4)24(10)29)12-8-18(34)25(30)13-7-15-23(26(35)21(12)13)27(36)22-14(28(15,2)3)5-11(31)6-16(22)32/h5-9,31-35H,1-4H3

AuxInfo 1/0/N:25,26,27,28,3,4,1,2,5,14,16,8,6,13,12,18,17,15,19,9,7,11,10,22,21,20,23,24,37,36,31,33,32,30,34,29,35/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s6;d2s7;s8;;;s1d10;d3s11;d9;s2;s3d4;d5s9;s4d11;s5;d7s10;s6d15;s14d19;s10s11;s12s13;s14;s24;s24;;d23;s15;s16;s17;s18;s20;s19s28;s21;s22;s1;s2;s3;s4;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;s33;s34;/rC:2.6012,1.5123,0;;6.0865,1.5111,0;6.9531,-.0086,0;1.7368,-2.9994,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;.8676,-1.4978,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;-.0024,-2.0014,0;0,1.0056,0;6.958,.9998,0;1.7327,-1.9994,0;6.0765,-.5057,0;.8668,-3.503,0;2.6038,-.4989,0;.8679,1.5134,0;-.0072,-3.0065,0;4.3422,-.5012,0;4.3415,1.5149,0;-1.5163,-1.1236,0;3.2128,2.8522,0;4.9838,2.2813,0;1.7389,-4.9994,0;4.3423,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;3.2473,-1.1226,0;6.0702,-1.5057,0;2.6022,-2.2489,0;.8709,-4.5029,0;.8679,2.5134,0;-.8726,-3.5075,0;2.5999,2.0123,0;-.4327,-.2506,0;6.0883,2.0111,0;7.3845,-.2613,0;2.1704,-3.2483,0;-1.2655,-.6911,0;-1.7671,-1.5562,0;-1.9489,-.8728,0;3.5949,3.1747,0;2.8307,2.5298,0;2.8903,3.2343,0;4.6006,2.6025,0;5.367,1.9602,0;5.305,2.6645,0;1.9872,-4.5654,0;2.173,-5.2476,0;1.4907,-5.4334,0;-1.2998,1.2518,0;7.8299,1.9947,0;3.6806,-1.3722,0;6.5016,-1.7584,0;3.035,-2.4993,0;

Duplicates CHEMBL5193094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.sdf

Formula	C₂₈H₂₂Br₂O₇
MW	630.29
InChIKey	HOZQUNOKOVVPQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	6.7471
PSA	127.45
MR	148.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.3332
PM7_Total_Energy_ev	-6248.04693
PM7_Electronic_Energy_ev	-58643.82572
PM7_Dipole_Debye	2.26446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	473.57
PM7_COSMO_Volue_cubic_ang	590.5
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.3367685185185185
OPENEYE_Name	10-bromo-7-(3-bromo-6-hydroxy-4-methoxy-2-methyl-phenyl)-2,4,6,9-tetrahydroxy-12,12-dimethyl-tetracen-5-one
SMILES	c1c2c(c(cc(c2Br)O)c3c(c(c(cc3O)OC)Br)C)c(c4c1C(c5cc(cc(c5C4=O)O)O)(C)C)O
Canonical_SMILES	COc1cc(O)c(c(c1Br)C)c1cc(O)c(c2c1c(O)c1C(=O)c3c(O)cc(cc3C(c1c2)(C)C)O)Br
InChI	1/C28H22Br2O7/c1-10-20(17(33)9-19(37-4)24(10)29)12-8-18(34)25(30)13-7-15-23(26(35)21(12)13)27(36)22-14(28(15,2)3)5-11(31)6-16(22)32/h5-9,31-35H,1-4H3
InChI_3D	1S/C28H22Br2O7/c1-10-20(17(33)9-19(37-4)24(10)29)12-8-18(34)25(30)13-7-15-23(26(35)21(12)13)27(36)22-14(28(15,2)3)5-11(31)6-16(22)32/h5-9,31-35H,1-4H3
AuxInfo	1/0/N:25,26,27,28,3,4,1,2,5,14,16,8,6,13,12,18,17,15,19,9,7,11,10,22,21,20,23,24,37,36,31,33,32,30,34,29,35/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s6;d2s7;s8;;;s1d10;d3s11;d9;s2;s3d4;d5s9;s4d11;s5;d7s10;s6d15;s14d19;s10s11;s12s13;s14;s24;s24;;d23;s15;s16;s17;s18;s20;s19s28;s21;s22;s1;s2;s3;s4;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;s33;s34;/rC:2.6012,1.5123,0;;6.0865,1.5111,0;6.9531,-.0086,0;1.7368,-2.9994,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;.8676,-1.4978,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;-.0024,-2.0014,0;0,1.0056,0;6.958,.9998,0;1.7327,-1.9994,0;6.0765,-.5057,0;.8668,-3.503,0;2.6038,-.4989,0;.8679,1.5134,0;-.0072,-3.0065,0;4.3422,-.5012,0;4.3415,1.5149,0;-1.5163,-1.1236,0;3.2128,2.8522,0;4.9838,2.2813,0;1.7389,-4.9994,0;4.3423,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;3.2473,-1.1226,0;6.0702,-1.5057,0;2.6022,-2.2489,0;.8709,-4.5029,0;.8679,2.5134,0;-.8726,-3.5075,0;2.5999,2.0123,0;-.4327,-.2506,0;6.0883,2.0111,0;7.3845,-.2613,0;2.1704,-3.2483,0;-1.2655,-.6911,0;-1.7671,-1.5562,0;-1.9489,-.8728,0;3.5949,3.1747,0;2.8307,2.5298,0;2.8903,3.2343,0;4.6006,2.6025,0;5.367,1.9602,0;5.305,2.6645,0;1.9872,-4.5654,0;2.173,-5.2476,0;1.4907,-5.4334,0;-1.2998,1.2518,0;7.8299,1.9947,0;3.6806,-1.3722,0;6.5016,-1.7584,0;3.035,-2.4993,0;
Duplicates	CHEMBL5193094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193094.sdf