CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199206 (2542155)

Formula C₂₀H₁₁BrO₃

MW 379.21

InChIKey YEPKKQPYUTYBTB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.02

logP 4.9043

PSA 43.37

MR 95.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.72378

PM7_Total_Energy_ev -3711.11173

PM7_Electronic_Energy_ev -26673.25348

PM7_Dipole_Debye 3.82966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -2.026

PM7_COSMO_Area_square_ang 328.05

PM7_COSMO_Volue_cubic_ang 374.52

PM7_Electron_Affinity_ev 2.026

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 6.825

PM7_Global_Hardness_ev 3.4125

PM7_Global_Softness_ev 0.29304029304029305

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -0.853125

PM7_Electrophilicity_ev 4.333667728937729

OPENEYE_Name 2-bromo-3-(2-naphthyloxy)naphthalene-1,4-dione

SMILES c1ccc2cc(ccc2c1)OC3=C(C(=O)c4ccccc4C3=O)Br

Canonical_SMILES O=C1C(=C(Oc2ccc3c(c2)cccc3)C(=O)c2c1cccc2)Br

InChI 1/C20H11BrO3/c21-17-18(22)15-7-3-4-8-16(15)19(23)20(17)24-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H

InChI_3D 1S/C20H11BrO3/c21-17-18(22)15-7-3-4-8-16(15)19(23)20(17)24-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H

AuxInfo 1/0/N:1,2,4,3,5,6,9,8,7,10,11,12,13,16,15,14,20,18,17,19,24,22,21,23/rA:35nCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;;d5s7;d6s11s12;d8;d9s14;s10d11;s14;s15;s17;s18d19;d17;d18;s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;0,1.0057,0;3.2481,5.8908,0;4.1188,6.394,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.2513,4.8903,0;4.9927,5.8966,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.1172,4.3868,0;4.9873,4.8911,0;3.4735,1.0079,0;4.1189,3.3867,0;5.859,4.3953,0;4.9885,2.8833,0;5.8587,3.3876,0;3.253,2.8865,0;6.7235,4.898,0;4.9888,1.8833,0;6.725,2.8882,0;-.4327,-.2506,0;-.4337,1.2544,0;2.8146,6.14,0;4.1172,6.894,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.8183,4.6403,0;5.4257,6.1468,0;3.9078,-.2479,0;2.5999,2.0124,0;

Duplicates CHEMBL5199206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.sdf

Formula	C₂₀H₁₁BrO₃
MW	379.21
InChIKey	YEPKKQPYUTYBTB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.02
logP	4.9043
PSA	43.37
MR	95.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.72378
PM7_Total_Energy_ev	-3711.11173
PM7_Electronic_Energy_ev	-26673.25348
PM7_Dipole_Debye	3.82966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-2.026
PM7_COSMO_Area_square_ang	328.05
PM7_COSMO_Volue_cubic_ang	374.52
PM7_Electron_Affinity_ev	2.026
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	6.825
PM7_Global_Hardness_ev	3.4125
PM7_Global_Softness_ev	0.29304029304029305
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-0.853125
PM7_Electrophilicity_ev	4.333667728937729
OPENEYE_Name	2-bromo-3-(2-naphthyloxy)naphthalene-1,4-dione
SMILES	c1ccc2cc(ccc2c1)OC3=C(C(=O)c4ccccc4C3=O)Br
Canonical_SMILES	O=C1C(=C(Oc2ccc3c(c2)cccc3)C(=O)c2c1cccc2)Br
InChI	1/C20H11BrO3/c21-17-18(22)15-7-3-4-8-16(15)19(23)20(17)24-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
InChI_3D	1S/C20H11BrO3/c21-17-18(22)15-7-3-4-8-16(15)19(23)20(17)24-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
AuxInfo	1/0/N:1,2,4,3,5,6,9,8,7,10,11,12,13,16,15,14,20,18,17,19,24,22,21,23/rA:35nCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;;d5s7;d6s11s12;d8;d9s14;s10d11;s14;s15;s17;s18d19;d17;d18;s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;0,1.0057,0;3.2481,5.8908,0;4.1188,6.394,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.2513,4.8903,0;4.9927,5.8966,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.1172,4.3868,0;4.9873,4.8911,0;3.4735,1.0079,0;4.1189,3.3867,0;5.859,4.3953,0;4.9885,2.8833,0;5.8587,3.3876,0;3.253,2.8865,0;6.7235,4.898,0;4.9888,1.8833,0;6.725,2.8882,0;-.4327,-.2506,0;-.4337,1.2544,0;2.8146,6.14,0;4.1172,6.894,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.8183,4.6403,0;5.4257,6.1468,0;3.9078,-.2479,0;2.5999,2.0124,0;
Duplicates	CHEMBL5199206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199206.sdf