CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193307_s0 (2535796)

Formula C₁₉H₁₇BrO₃

MW 373.25

InChIKey QMRZPZKSYYANCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.1414

PSA 47.28

MR 92.57

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.18445

PM7_Total_Energy_ev -3670.70517

PM7_Electronic_Energy_ev -28139.66805

PM7_Dipole_Debye 6.29649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 318.49

PM7_COSMO_Volue_cubic_ang 379.27

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.780913919293156

OPENEYE_Name (9~{R})-9-bromo-1,6,6-trimethyl-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione

SMILES c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)C(CCC2(C)C)Br

Canonical_SMILES O=C1c2c3[C@H](Br)CCC(c3ccc2c2c(C1=O)c(C)co2)(C)C

InChI 1/C19H17BrO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12H,6-7H2,1-3H3

InChI_3D 1S/C19H17BrO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12H,6-7H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:17,18,19,1,2,13,14,3,9,4,7,15,6,5,8,12,11,10,16,23,21,20,22/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s13;s8s13;s7s14;s9;s16;s16;d11;d12;s3s10;s15;s1;s2;s3;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;.2236,2.2783,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;1.19,1.8959,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;

Duplicates CHEMBL5193307_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.sdf

Formula	C₁₉H₁₇BrO₃
MW	373.25
InChIKey	QMRZPZKSYYANCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.1414
PSA	47.28
MR	92.57
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.18445
PM7_Total_Energy_ev	-3670.70517
PM7_Electronic_Energy_ev	-28139.66805
PM7_Dipole_Debye	6.29649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	318.49
PM7_COSMO_Volue_cubic_ang	379.27
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.780913919293156
OPENEYE_Name	(9~{R})-9-bromo-1,6,6-trimethyl-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione
SMILES	c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)C(CCC2(C)C)Br
Canonical_SMILES	O=C1c2c3[C@H](Br)CCC(c3ccc2c2c(C1=O)c(C)co2)(C)C
InChI	1/C19H17BrO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12H,6-7H2,1-3H3
InChI_3D	1S/C19H17BrO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12H,6-7H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:17,18,19,1,2,13,14,3,9,4,7,15,6,5,8,12,11,10,16,23,21,20,22/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s13;s8s13;s7s14;s9;s16;s16;d11;d12;s3s10;s15;s1;s2;s3;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;.2236,2.2783,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;1.19,1.8959,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;
Duplicates	CHEMBL5193307_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193307_s0.sdf