CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195252_s0 (2537948)

Formula C₃₀H₂₄BrNO₄

MW 542.43

InChIKey FEQPJEVEOQQEES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

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 5.74

logP 6.9561

PSA 76.49

MR 143.987

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.48196

PM7_Total_Energy_ev -5598.43219

PM7_Electronic_Energy_ev -52603.34724

PM7_Dipole_Debye 2.44341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 484.71

PM7_COSMO_Volue_cubic_ang 591.12

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.1283715995988466

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

SMILES c1cc-2c(c(c1)c3ccc(cn3)C(=O)C)CC(c4c2c(ccc4c5ccc(cc5)Br)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1ccc(cn1)C(=O)C

InChI 1/C30H24BrNO4/c1-17(33)20-8-12-27(32-15-20)24-4-3-5-25-26(24)14-21(16-36-18(2)34)29-23(11-13-28(35)30(25)29)19-6-9-22(31)10-7-19/h3-13,15,21,35H,14,16H2,1-2H3

InChI_3D 1S/C30H24BrNO4/c1-17(33)20-8-12-27(32-15-20)24-4-3-5-25-26(24)14-21(16-36-18(2)34)29-23(11-13-28(35)30(25)29)19-6-9-22(31)10-7-19/h3-13,15,21,35H,14,16H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:28,29,1,3,2,5,6,7,9,10,4,11,8,26,12,30,24,25,13,18,27,22,15,16,14,19,23,21,20,17,36,31,32,33,34,35/E:(6,7)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5;s6;d7;;s5d6;s2;s4s13;d3;s14;s7d12;d14s16;d15s17;s8d17;s9d10;s11s16;s18;;s19;s20s26;s24;s25;s27;s12d23;d24;d25;s21;s25s30;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:-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;-.2134,6.8995,0;-2.6083,3.5017,0;-1.7314,6.0287,0;-1.735,2.0001,0;-2.6149,4.5141,0;.8675,.4975,0;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;1.5303,7.9,0;-.8675,1.5027,0;1.7328,-.0038,0;1.4522,3.2265,0;-.8614,3.5071,0;-.8583,4.5156,0;1.7313,-1.0038,0;2.4368,3.052,0;.1264,4.3411,0;0,2.0104,0;2.5995,.495,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;2.3977,8.3976,0;-3.9071,1.7444,0;-3.9114,3.2531,0;-2.6016,.9938,0;-2.6101,7.0353,0;.6477,5.8946,0;-.6463,8.1501,0;0,-.5,0;-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;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;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 CHEMBL5195252_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.sdf

Formula	C₃₀H₂₄BrNO₄
MW	542.43
InChIKey	FEQPJEVEOQQEES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
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	5.74
logP	6.9561
PSA	76.49
MR	143.987
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.48196
PM7_Total_Energy_ev	-5598.43219
PM7_Electronic_Energy_ev	-52603.34724
PM7_Dipole_Debye	2.44341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	484.71
PM7_COSMO_Volue_cubic_ang	591.12
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.1283715995988466
OPENEYE_Name	[(9~{R})-1-(5-acetyl-2-pyridyl)-8-(4-bromophenyl)-5-hydroxy-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3ccc(cn3)C(=O)C)CC(c4c2c(ccc4c5ccc(cc5)Br)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1ccc(cn1)C(=O)C
InChI	1/C30H24BrNO4/c1-17(33)20-8-12-27(32-15-20)24-4-3-5-25-26(24)14-21(16-36-18(2)34)29-23(11-13-28(35)30(25)29)19-6-9-22(31)10-7-19/h3-13,15,21,35H,14,16H2,1-2H3
InChI_3D	1S/C30H24BrNO4/c1-17(33)20-8-12-27(32-15-20)24-4-3-5-25-26(24)14-21(16-36-18(2)34)29-23(11-13-28(35)30(25)29)19-6-9-22(31)10-7-19/h3-13,15,21,35H,14,16H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:28,29,1,3,2,5,6,7,9,10,4,11,8,26,12,30,24,25,13,18,27,22,15,16,14,19,23,21,20,17,36,31,32,33,34,35/E:(6,7)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5;s6;d7;;s5d6;s2;s4s13;d3;s14;s7d12;d14s16;d15s17;s8d17;s9d10;s11s16;s18;;s19;s20s26;s24;s25;s27;s12d23;d24;d25;s21;s25s30;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:-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;-.2134,6.8995,0;-2.6083,3.5017,0;-1.7314,6.0287,0;-1.735,2.0001,0;-2.6149,4.5141,0;.8675,.4975,0;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;1.5303,7.9,0;-.8675,1.5027,0;1.7328,-.0038,0;1.4522,3.2265,0;-.8614,3.5071,0;-.8583,4.5156,0;1.7313,-1.0038,0;2.4368,3.052,0;.1264,4.3411,0;0,2.0104,0;2.5995,.495,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;2.3977,8.3976,0;-3.9071,1.7444,0;-3.9114,3.2531,0;-2.6016,.9938,0;-2.6101,7.0353,0;.6477,5.8946,0;-.6463,8.1501,0;0,-.5,0;-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;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;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	CHEMBL5195252_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195252_s0.sdf