CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191431 (2533754)

Formula C₂₁H₁₉BrO₄

MW 415.28

InChIKey VHLSXERTSYTSHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.3347

PSA 48.67

MR 105.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.91368

PM7_Total_Energy_ev -4238.91295

PM7_Electronic_Energy_ev -32712.43621

PM7_Dipole_Debye 1.23915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 376.22

PM7_COSMO_Volue_cubic_ang 428.23

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.188921099067305

OPENEYE_Name 6-bromo-3-(3-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

SMILES c1cc(cc(c1)OC)c2cc3cc(c4c(c3oc2=O)CCC(O4)(C)C)Br

Canonical_SMILES COc1cccc(c1)c1cc2cc(Br)c3c(c2oc1=O)CCC(O3)(C)C

InChI 1/C21H19BrO4/c1-21(2)8-7-15-18-13(11-17(22)19(15)26-21)10-16(20(23)25-18)12-5-4-6-14(9-12)24-3/h4-6,9-11H,7-8H2,1-3H3

InChI_3D 1S/C21H19BrO4/c1-21(2)8-7-15-18-13(11-17(22)19(15)26-21)10-16(20(23)25-18)12-5-4-6-14(9-12)24-3/h4-6,9-11H,7-8H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,16,17,4,13,5,6,7,11,8,14,12,9,10,15,18,26,22,25,23,24/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;s7d8;s8;d3s4;s5d10;s7;s6d13;s14;s8;s16;s17;s18;s18;;d15;s9s15;s10s18;s11s21;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-2.4952,.8871,0;-1.4952,.8757,0;-3.0051,.0208,0;-1.5099,-.8593,0;2.0203,1.7335,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;-2.515,-.8568,0;3.0288,1.7326,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.0222,-1.7102,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0223,-1.7186,0;3.5324,2.5965,0;-2.7409,1.3225,0;-1.2416,1.3066,0;-3.5051,.0265,0;-1.2622,-1.2937,0;1.7717,2.1673,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.018,-1.2102,0;-4.0264,-2.2102,0;-4.5222,-1.706,0;

Duplicates CHEMBL5191431

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.sdf

Formula	C₂₁H₁₉BrO₄
MW	415.28
InChIKey	VHLSXERTSYTSHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.3347
PSA	48.67
MR	105.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.91368
PM7_Total_Energy_ev	-4238.91295
PM7_Electronic_Energy_ev	-32712.43621
PM7_Dipole_Debye	1.23915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	376.22
PM7_COSMO_Volue_cubic_ang	428.23
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.188921099067305
OPENEYE_Name	6-bromo-3-(3-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
SMILES	c1cc(cc(c1)OC)c2cc3cc(c4c(c3oc2=O)CCC(O4)(C)C)Br
Canonical_SMILES	COc1cccc(c1)c1cc2cc(Br)c3c(c2oc1=O)CCC(O3)(C)C
InChI	1/C21H19BrO4/c1-21(2)8-7-15-18-13(11-17(22)19(15)26-21)10-16(20(23)25-18)12-5-4-6-14(9-12)24-3/h4-6,9-11H,7-8H2,1-3H3
InChI_3D	1S/C21H19BrO4/c1-21(2)8-7-15-18-13(11-17(22)19(15)26-21)10-16(20(23)25-18)12-5-4-6-14(9-12)24-3/h4-6,9-11H,7-8H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,16,17,4,13,5,6,7,11,8,14,12,9,10,15,18,26,22,25,23,24/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;s7d8;s8;d3s4;s5d10;s7;s6d13;s14;s8;s16;s17;s18;s18;;d15;s9s15;s10s18;s11s21;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-2.4952,.8871,0;-1.4952,.8757,0;-3.0051,.0208,0;-1.5099,-.8593,0;2.0203,1.7335,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;-2.515,-.8568,0;3.0288,1.7326,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.0222,-1.7102,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0223,-1.7186,0;3.5324,2.5965,0;-2.7409,1.3225,0;-1.2416,1.3066,0;-3.5051,.0265,0;-1.2622,-1.2937,0;1.7717,2.1673,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.018,-1.2102,0;-4.0264,-2.2102,0;-4.5222,-1.706,0;
Duplicates	CHEMBL5191431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191431.sdf