CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196334_s0 (2539105)

Formula C₁₃H₁₃BrO₃

MW 297.15

InChIKey HTAMAYUCMQUSJV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.8298

PSA 57.53

MR 68.4546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.1699

PM7_Total_Energy_ev -2880.6534

PM7_Electronic_Energy_ev -18184.3665

PM7_Dipole_Debye 2.49838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 263.66

PM7_COSMO_Volue_cubic_ang 294.1

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 3.00298553487329

OPENEYE_Name (2~{E})-2-[(5~{R})-3-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid

SMILES c1cc(cc2c1CCCC(=CC(=O)O)C2O)Br

Canonical_SMILES OC(=O)/C=C/1CCCc2c([C@@H]1O)cc(Br)cc2

InChI 1/C13H13BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7,13,17H,1-3H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H13BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7,13,17H,1-3H2,(H,15,16)/b9-6+/t13-/m1/s1

AuxInfo 1/1/N:12,10,11,1,2,8,3,4,7,6,5,9,13,17,14,15,16/E:(15,16)/F:12,10,11,1,2,8,3,4,7,6,5,9,13,17,15,14,16/rA:30cCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s8;s4;s7;s10s11;s5s7;d9;s9;s13;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;4.8206,-1.0112,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;

Duplicates CHEMBL5196334_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.sdf

Formula	C₁₃H₁₃BrO₃
MW	297.15
InChIKey	HTAMAYUCMQUSJV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.8298
PSA	57.53
MR	68.4546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.1699
PM7_Total_Energy_ev	-2880.6534
PM7_Electronic_Energy_ev	-18184.3665
PM7_Dipole_Debye	2.49838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	263.66
PM7_COSMO_Volue_cubic_ang	294.1
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	3.00298553487329
OPENEYE_Name	(2~{E})-2-[(5~{R})-3-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
SMILES	c1cc(cc2c1CCCC(=CC(=O)O)C2O)Br
Canonical_SMILES	OC(=O)/C=C/1CCCc2c([C@@H]1O)cc(Br)cc2
InChI	1/C13H13BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7,13,17H,1-3H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H13BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7,13,17H,1-3H2,(H,15,16)/b9-6+/t13-/m1/s1
AuxInfo	1/1/N:12,10,11,1,2,8,3,4,7,6,5,9,13,17,14,15,16/E:(15,16)/F:12,10,11,1,2,8,3,4,7,6,5,9,13,17,15,14,16/rA:30cCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s8;s4;s7;s10s11;s5s7;d9;s9;s13;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;4.8206,-1.0112,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;
Duplicates	CHEMBL5196334_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196334_s0.sdf