CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192457_s0 (2534842)

Formula C₁₉H₁₃BrO₄

MW 385.21

InChIKey BVTMADNSDGGGHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.1829

PSA 63.6

MR 92.4155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.48318

PM7_Total_Energy_ev -3911.7786

PM7_Electronic_Energy_ev -28089.13589

PM7_Dipole_Debye 3.89912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -1.871

PM7_COSMO_Area_square_ang 332.33

PM7_COSMO_Volue_cubic_ang 375.08

PM7_Electron_Affinity_ev 1.871

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.6855

PM7_Electronigativity_ev 5.6855

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 4.23710974570717

OPENEYE_Name (2~{S})-2-(4-bromophenyl)-7-hydroxy-3,4-dihydro-2~{H}-benzo[h]chromene-5,6-dione

SMILES c1cc2c(c(c1)O)C(=O)C(=O)C3=C2OC(CC3)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)[C@@H]1CCC2=C(O1)c1cccc(c1C(=O)C2=O)O

InChI 1/C19H13BrO4/c20-11-6-4-10(5-7-11)15-9-8-13-17(22)18(23)16-12(19(13)24-15)2-1-3-14(16)21/h1-7,15,21H,8-9H2

InChI_3D 1S/C19H13BrO4/c20-11-6-4-10(5-7-11)15-9-8-13-17(22)18(23)16-12(19(13)24-15)2-1-3-14(16)21/h1-7,15,21H,8-9H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,17,18,10,12,8,15,11,19,9,16,14,13,24,23,21,20,22/E:(4,5)(6,7)/rA:37cCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;d5s9;s6d7;s8;s9;d13;s14s15;s15;s17;s10s18;d14;d16;s13s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s23;/rC:.4981,-.8737,0;1.5058,-.8814,0;5.1196,-2.531,0;3.4124,-2.2219,0;;4.9405,-3.5201,0;3.2333,-3.211,0;2.0078,-.0133,0;1.5098,.8605,0;4.3546,-1.8869,0;.5098,.866,0;3.9964,-3.8651,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;.0159,1.7355,0;3.8182,-4.8491,0;.2453,-1.3051,0;1.754,-1.3155,0;5.59,-2.3615,0;3.0313,-1.8982,0;-.5,.0035,0;5.323,-3.8421,0;2.7621,-3.3784,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;-.4841,1.739,0;

Duplicates CHEMBL5192457_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.sdf

Formula	C₁₉H₁₃BrO₄
MW	385.21
InChIKey	BVTMADNSDGGGHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.1829
PSA	63.6
MR	92.4155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.48318
PM7_Total_Energy_ev	-3911.7786
PM7_Electronic_Energy_ev	-28089.13589
PM7_Dipole_Debye	3.89912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-1.871
PM7_COSMO_Area_square_ang	332.33
PM7_COSMO_Volue_cubic_ang	375.08
PM7_Electron_Affinity_ev	1.871
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.6855
PM7_Electronigativity_ev	5.6855
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	4.23710974570717
OPENEYE_Name	(2~{S})-2-(4-bromophenyl)-7-hydroxy-3,4-dihydro-2~{H}-benzo[h]chromene-5,6-dione
SMILES	c1cc2c(c(c1)O)C(=O)C(=O)C3=C2OC(CC3)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)[C@@H]1CCC2=C(O1)c1cccc(c1C(=O)C2=O)O
InChI	1/C19H13BrO4/c20-11-6-4-10(5-7-11)15-9-8-13-17(22)18(23)16-12(19(13)24-15)2-1-3-14(16)21/h1-7,15,21H,8-9H2
InChI_3D	1S/C19H13BrO4/c20-11-6-4-10(5-7-11)15-9-8-13-17(22)18(23)16-12(19(13)24-15)2-1-3-14(16)21/h1-7,15,21H,8-9H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,17,18,10,12,8,15,11,19,9,16,14,13,24,23,21,20,22/E:(4,5)(6,7)/rA:37cCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;d5s9;s6d7;s8;s9;d13;s14s15;s15;s17;s10s18;d14;d16;s13s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s23;/rC:.4981,-.8737,0;1.5058,-.8814,0;5.1196,-2.531,0;3.4124,-2.2219,0;;4.9405,-3.5201,0;3.2333,-3.211,0;2.0078,-.0133,0;1.5098,.8605,0;4.3546,-1.8869,0;.5098,.866,0;3.9964,-3.8651,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;.0159,1.7355,0;3.8182,-4.8491,0;.2453,-1.3051,0;1.754,-1.3155,0;5.59,-2.3615,0;3.0313,-1.8982,0;-.5,.0035,0;5.323,-3.8421,0;2.7621,-3.3784,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;-.4841,1.739,0;
Duplicates	CHEMBL5192457_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192457_s0.sdf