CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104073 (4207)

Formula C₁₆H₁₁BrO

MW 299.17

InChIKey MPNLGEXIXZQQFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.2715

PSA 17.07

MR 76.8005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.70594

PM7_Total_Energy_ev -2630.46769

PM7_Electronic_Energy_ev -16866.1202

PM7_Dipole_Debye 4.17379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 274.63

PM7_COSMO_Volue_cubic_ang 304.78

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 3.108542357483534

OPENEYE_Name (2~{E})-2-[(2-bromophenyl)methylene]indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3Br)C2

Canonical_SMILES Brc1ccccc1/C=C/1Cc2c(C1=O)cccc2

InChI 1/C16H11BrO/c17-15-8-4-2-6-12(15)10-13-9-11-5-1-3-7-14(11)16(13)18/h1-8,10H,9H2

InChI_3D 1S/C16H11BrO/c17-15-8-4-2-6-12(15)10-13-9-11-5-1-3-7-14(11)16(13)18/h1-8,10H,9H2/b13-10+

AuxInfo 1/0/N:3,2,1,4,7,6,5,8,16,15,11,10,14,9,12,13,18,17/rA:29nCCCCCCCCCCCCCCCCOBrHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:;5.1554,3.753,0;0,1.0058,0;6.1554,3.7589,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;6.6685,1.1504,0;-.4327,-.2506,0;4.9041,4.1852,0;-.4337,1.2545,0;6.4035,4.193,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates CHEMBL104073

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.sdf

Formula	C₁₆H₁₁BrO
MW	299.17
InChIKey	MPNLGEXIXZQQFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.2715
PSA	17.07
MR	76.8005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.70594
PM7_Total_Energy_ev	-2630.46769
PM7_Electronic_Energy_ev	-16866.1202
PM7_Dipole_Debye	4.17379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	274.63
PM7_COSMO_Volue_cubic_ang	304.78
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	3.108542357483534
OPENEYE_Name	(2~{E})-2-[(2-bromophenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3Br)C2
Canonical_SMILES	Brc1ccccc1/C=C/1Cc2c(C1=O)cccc2
InChI	1/C16H11BrO/c17-15-8-4-2-6-12(15)10-13-9-11-5-1-3-7-14(11)16(13)18/h1-8,10H,9H2
InChI_3D	1S/C16H11BrO/c17-15-8-4-2-6-12(15)10-13-9-11-5-1-3-7-14(11)16(13)18/h1-8,10H,9H2/b13-10+
AuxInfo	1/0/N:3,2,1,4,7,6,5,8,16,15,11,10,14,9,12,13,18,17/rA:29nCCCCCCCCCCCCCCCCOBrHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:;5.1554,3.753,0;0,1.0058,0;6.1554,3.7589,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;6.6685,1.1504,0;-.4327,-.2506,0;4.9041,4.1852,0;-.4337,1.2545,0;6.4035,4.193,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	CHEMBL104073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104073.sdf