CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198662_s0 (2541588)

Formula C₂₉H₂₁BrN₂O₃

MW 525.4

InChIKey SIIXLBNACOIFNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 6.62518

PSA 83.21

MR 138.507

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.3833

PM7_Total_Energy_ev -5325.22762

PM7_Electronic_Energy_ev -49205.90198

PM7_Dipole_Debye 5.85138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 468.86

PM7_COSMO_Volue_cubic_ang 571.29

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.36086991353001

OPENEYE_Name [(9~{R})-8-(4-bromophenyl)-1-(5-cyano-2-pyridyl)-5-hydroxy-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES C(#N)c1ccc(nc1)c2cccc-3c2CC(c4c3c(ccc4c5ccc(cc5)Br)O)COC(=O)C

Canonical_SMILES N#Cc1ccc(nc1)c1cccc2c1C[C@@H](COC(=O)C)c1c2c(O)ccc1c1ccc(cc1)Br

InChI 1/C29H21BrN2O3/c1-17(33)35-16-20-13-25-23(26-11-5-18(14-31)15-32-26)3-2-4-24(25)29-27(34)12-10-22(28(20)29)19-6-8-21(30)9-7-19/h2-12,15,20,34H,13,16H2,1H3

InChI_3D 1S/C29H21BrN2O3/c1-17(33)35-16-20-13-25-23(26-11-5-18(14-31)15-32-26)3-2-4-24(25)29-27(34)12-10-22(28(20)29)19-6-8-21(30)9-7-19/h2-12,15,20,34H,13,16H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:28,2,5,4,3,7,8,10,11,6,12,9,26,1,13,29,25,14,15,27,23,17,18,16,20,24,22,21,19,35,30,31,32,33,34/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;;;;d6;d7;s8;d3;;s1s3d13;s7d8;s4;s6s15;d5;s16;d16s18;d17s19;s9d19;s10d11;s12s18;;s20;s21s26;s25;s27;t1;s13d24;d25;s22;s25s29;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s28;s28;s28;s29;s29;s33;/rC:1.7328,-.0038,0;-3.4747,1.9955,0;;-3.4784,3.0032,0;-2.603,1.4938,0;-2.6102,6.5353,0;.6498,6.3946,0;-.2136,7.8996,0;-3.4877,6.0302,0;1.5217,6.8949,0;.6583,8.3998,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.2134,6.8995,0;-2.6083,3.5017,0;-1.7314,6.0287,0;-1.735,2.0001,0;-2.6149,4.5141,0;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;1.5303,7.9,0;-.8675,1.5027,0;1.4522,3.2265,0;-.8614,3.5071,0;-.8583,4.5156,0;2.4368,3.052,0;.1264,4.3411,0;2.5981,-.505,0;0,2.0104,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;2.3977,8.3976,0;-3.9071,1.7444,0;0,-.5,0;-3.9114,3.2531,0;-2.6016,.9938,0;-2.6101,7.0353,0;.6477,5.8946,0;-.6463,8.1501,0;-3.9207,6.2802,0;1.9533,6.6424,0;.6582,8.8998,0;-1.3001,.2469,0;1.3012,1.7514,0;-.6904,3.0373,0;-.3689,3.5932,0;-.6879,4.9857,0;2.3496,2.5596,0;2.5241,3.5443,0;2.9292,2.9647,0;.0391,3.8488,0;.2137,4.8334,0;-4.7852,4.7685,0;

Duplicates CHEMBL5198662_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.sdf

Formula	C₂₉H₂₁BrN₂O₃
MW	525.4
InChIKey	SIIXLBNACOIFNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	6.62518
PSA	83.21
MR	138.507
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.3833
PM7_Total_Energy_ev	-5325.22762
PM7_Electronic_Energy_ev	-49205.90198
PM7_Dipole_Debye	5.85138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	468.86
PM7_COSMO_Volue_cubic_ang	571.29
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.36086991353001
OPENEYE_Name	[(9~{R})-8-(4-bromophenyl)-1-(5-cyano-2-pyridyl)-5-hydroxy-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	C(#N)c1ccc(nc1)c2cccc-3c2CC(c4c3c(ccc4c5ccc(cc5)Br)O)COC(=O)C
Canonical_SMILES	N#Cc1ccc(nc1)c1cccc2c1C[C@@H](COC(=O)C)c1c2c(O)ccc1c1ccc(cc1)Br
InChI	1/C29H21BrN2O3/c1-17(33)35-16-20-13-25-23(26-11-5-18(14-31)15-32-26)3-2-4-24(25)29-27(34)12-10-22(28(20)29)19-6-8-21(30)9-7-19/h2-12,15,20,34H,13,16H2,1H3
InChI_3D	1S/C29H21BrN2O3/c1-17(33)35-16-20-13-25-23(26-11-5-18(14-31)15-32-26)3-2-4-24(25)29-27(34)12-10-22(28(20)29)19-6-8-21(30)9-7-19/h2-12,15,20,34H,13,16H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:28,2,5,4,3,7,8,10,11,6,12,9,26,1,13,29,25,14,15,27,23,17,18,16,20,24,22,21,19,35,30,31,32,33,34/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;;;;d6;d7;s8;d3;;s1s3d13;s7d8;s4;s6s15;d5;s16;d16s18;d17s19;s9d19;s10d11;s12s18;;s20;s21s26;s25;s27;t1;s13d24;d25;s22;s25s29;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s28;s28;s28;s29;s29;s33;/rC:1.7328,-.0038,0;-3.4747,1.9955,0;;-3.4784,3.0032,0;-2.603,1.4938,0;-2.6102,6.5353,0;.6498,6.3946,0;-.2136,7.8996,0;-3.4877,6.0302,0;1.5217,6.8949,0;.6583,8.3998,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.2134,6.8995,0;-2.6083,3.5017,0;-1.7314,6.0287,0;-1.735,2.0001,0;-2.6149,4.5141,0;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;1.5303,7.9,0;-.8675,1.5027,0;1.4522,3.2265,0;-.8614,3.5071,0;-.8583,4.5156,0;2.4368,3.052,0;.1264,4.3411,0;2.5981,-.505,0;0,2.0104,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;2.3977,8.3976,0;-3.9071,1.7444,0;0,-.5,0;-3.9114,3.2531,0;-2.6016,.9938,0;-2.6101,7.0353,0;.6477,5.8946,0;-.6463,8.1501,0;-3.9207,6.2802,0;1.9533,6.6424,0;.6582,8.8998,0;-1.3001,.2469,0;1.3012,1.7514,0;-.6904,3.0373,0;-.3689,3.5932,0;-.6879,4.9857,0;2.3496,2.5596,0;2.5241,3.5443,0;2.9292,2.9647,0;.0391,3.8488,0;.2137,4.8334,0;-4.7852,4.7685,0;
Duplicates	CHEMBL5198662_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198662_s0.sdf