CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195069 (2537736)

Formula C₂₈H₂₃BrO₇

MW 551.39

InChIKey GEBZSLPJNTUGMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

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 3.92

logP 5.9846

PSA 127.45

MR 141.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.86385

PM7_Total_Energy_ev -6039.30672

PM7_Electronic_Energy_ev -55860.92847

PM7_Dipole_Debye 5.84069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 456

PM7_COSMO_Volue_cubic_ang 562.04

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.1734821781525895

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

SMILES c1c2cc(cc(c2c(c3c1C(c4cc(cc(c4C3=O)O)O)(C)C)O)c5c(c(c(cc5O)OC)Br)C)O

Canonical_SMILES COc1cc(O)c(c(c1Br)C)c1cc(O)cc2c1c(O)c1c(c2)C(C)(C)c2c(C1=O)c(O)cc(c2)O

InChI 1/C28H23BrO7/c1-11-21(19(33)10-20(36-4)25(11)29)15-7-13(30)5-12-6-16-24(26(34)22(12)15)27(35)23-17(28(16,2)3)8-14(31)9-18(23)32/h5-10,30-34H,1-4H3

InChI_3D 1S/C28H23BrO7/c1-11-21(19(33)10-20(36-4)25(11)29)15-7-13(30)5-12-6-16-24(26(34)22(12)15)27(35)23-17(28(16,2)3)8-14(31)9-18(23)32/h5-10,30-34H,1-4H3

AuxInfo 1/0/N:25,26,27,28,2,1,3,4,5,6,15,7,16,17,9,13,14,19,18,20,10,8,12,11,22,21,23,24,36,30,31,33,32,34,29,35/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s7;d3s8;s9;;;s1d11;d4s12;d10;d2s3;s4d5;d6s10;s5d12;s6;d8s11;s15d20;s11s12;s13s14;s15;s24;s24;;d23;s16;s17;s18;s19;s21;s20s28;s22;s1;s2;s3;s4;s5;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;s33;s34;/rC:2.6012,1.5123,0;.8679,1.5134,0;;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;-.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;-.8726,-3.5075,0;2.5999,2.0123,0;.8679,2.0134,0;-.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 CHEMBL5195069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.sdf

Formula	C₂₈H₂₃BrO₇
MW	551.39
InChIKey	GEBZSLPJNTUGMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
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	3.92
logP	5.9846
PSA	127.45
MR	141.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.86385
PM7_Total_Energy_ev	-6039.30672
PM7_Electronic_Energy_ev	-55860.92847
PM7_Dipole_Debye	5.84069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	456
PM7_COSMO_Volue_cubic_ang	562.04
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.1734821781525895
OPENEYE_Name	7-(3-bromo-6-hydroxy-4-methoxy-2-methyl-phenyl)-2,4,6,9-tetrahydroxy-12,12-dimethyl-tetracen-5-one
SMILES	c1c2cc(cc(c2c(c3c1C(c4cc(cc(c4C3=O)O)O)(C)C)O)c5c(c(c(cc5O)OC)Br)C)O
Canonical_SMILES	COc1cc(O)c(c(c1Br)C)c1cc(O)cc2c1c(O)c1c(c2)C(C)(C)c2c(C1=O)c(O)cc(c2)O
InChI	1/C28H23BrO7/c1-11-21(19(33)10-20(36-4)25(11)29)15-7-13(30)5-12-6-16-24(26(34)22(12)15)27(35)23-17(28(16,2)3)8-14(31)9-18(23)32/h5-10,30-34H,1-4H3
InChI_3D	1S/C28H23BrO7/c1-11-21(19(33)10-20(36-4)25(11)29)15-7-13(30)5-12-6-16-24(26(34)22(12)15)27(35)23-17(28(16,2)3)8-14(31)9-18(23)32/h5-10,30-34H,1-4H3
AuxInfo	1/0/N:25,26,27,28,2,1,3,4,5,6,15,7,16,17,9,13,14,19,18,20,10,8,12,11,22,21,23,24,36,30,31,33,32,34,29,35/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s7;d3s8;s9;;;s1d11;d4s12;d10;d2s3;s4d5;d6s10;s5d12;s6;d8s11;s15d20;s11s12;s13s14;s15;s24;s24;;d23;s16;s17;s18;s19;s21;s20s28;s22;s1;s2;s3;s4;s5;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;s33;s34;/rC:2.6012,1.5123,0;.8679,1.5134,0;;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;-.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;-.8726,-3.5075,0;2.5999,2.0123,0;.8679,2.0134,0;-.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	CHEMBL5195069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195069.sdf