CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190955 (2533217)

Formula C₂₄H₁₄BrNO

MW 412.28

InChIKey LPYXKDPWWXNFOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.3895

PSA 29.96

MR 111.678

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.21865

PM7_Total_Energy_ev -3838.97085

PM7_Electronic_Energy_ev -30515.75746

PM7_Dipole_Debye 2.51963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 369.22

PM7_COSMO_Volue_cubic_ang 428.48

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.747961584071901

OPENEYE_Name 2-(2-bromophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one

SMILES c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccccc5Br

Canonical_SMILES Brc1ccccc1c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O

InChI 1/C24H14BrNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H

InChI_3D 1S/C24H14BrNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,21,22,20,23,24,27,25,26/E:(2,3)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.7954,2.4357,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.598,-.5028,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;

Duplicates CHEMBL5190955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.sdf

Formula	C₂₄H₁₄BrNO
MW	412.28
InChIKey	LPYXKDPWWXNFOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.3895
PSA	29.96
MR	111.678
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.21865
PM7_Total_Energy_ev	-3838.97085
PM7_Electronic_Energy_ev	-30515.75746
PM7_Dipole_Debye	2.51963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	369.22
PM7_COSMO_Volue_cubic_ang	428.48
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.747961584071901
OPENEYE_Name	2-(2-bromophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one
SMILES	c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccccc5Br
Canonical_SMILES	Brc1ccccc1c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O
InChI	1/C24H14BrNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H
InChI_3D	1S/C24H14BrNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,21,22,20,23,24,27,25,26/E:(2,3)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.7954,2.4357,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.598,-.5028,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;
Duplicates	CHEMBL5190955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190955.sdf