CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189811_s0 (2531937)

Formula C₂₈H₂₁BrClNO₃

MW 534.84

InChIKey CUQHHZLDQFEPBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 7.4069

PSA 59.42

MR 138.802

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.91274

PM7_Total_Energy_ev -5283.75713

PM7_Electronic_Energy_ev -48454.97767

PM7_Dipole_Debye 4.57634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 462.95

PM7_COSMO_Volue_cubic_ang 566.29

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.8779456468871594

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

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

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)c1ccc(cc1)Br)cccc2c1ccc(cn1)Cl

InChI 1/C28H21BrClNO3/c1-16(32)34-15-18-13-24-22(25-11-9-20(30)14-31-25)3-2-4-23(24)28-26(33)12-10-21(27(18)28)17-5-7-19(29)8-6-17/h2-12,14,18,33H,13,15H2,1H3

InChI_3D 1S/C28H21BrClNO3/c1-16(32)34-15-18-13-24-22(25-11-9-20(30)14-31-25)3-2-4-23(24)28-26(33)12-10-21(27(18)28)17-5-7-19(29)8-6-17/h2-12,14,18,33H,13,15H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:27,1,3,2,5,6,9,10,8,4,11,7,25,12,28,24,13,26,22,21,15,16,14,18,23,20,19,17,34,33,29,30,31,32/E:(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;d5;s6;d8;;s5d6;s2;s4s13;d3;s14;d14s16;d15s17;s7d17;s8d12;s9d10;s11s16;;s18;s19s25;s24;s26;s12d23;d24;s20;s24s28;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s27;s27;s27;s28;s28;s31;/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;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;.8675,.4975,0;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;0,2.0104,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;1.7328,-.0038,0;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;-3.9207,6.2802,0;0,-.5,0;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 CHEMBL5189811_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.sdf

Formula	C₂₈H₂₁BrClNO₃
MW	534.84
InChIKey	CUQHHZLDQFEPBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	7.4069
PSA	59.42
MR	138.802
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.91274
PM7_Total_Energy_ev	-5283.75713
PM7_Electronic_Energy_ev	-48454.97767
PM7_Dipole_Debye	4.57634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	462.95
PM7_COSMO_Volue_cubic_ang	566.29
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.8779456468871594
OPENEYE_Name	[(9~{R})-8-(4-bromophenyl)-1-(5-chloro-2-pyridyl)-5-hydroxy-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3ccc(cn3)Cl)CC(c4c2c(ccc4c5ccc(cc5)Br)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)c1ccc(cc1)Br)cccc2c1ccc(cn1)Cl
InChI	1/C28H21BrClNO3/c1-16(32)34-15-18-13-24-22(25-11-9-20(30)14-31-25)3-2-4-23(24)28-26(33)12-10-21(27(18)28)17-5-7-19(29)8-6-17/h2-12,14,18,33H,13,15H2,1H3
InChI_3D	1S/C28H21BrClNO3/c1-16(32)34-15-18-13-24-22(25-11-9-20(30)14-31-25)3-2-4-23(24)28-26(33)12-10-21(27(18)28)17-5-7-19(29)8-6-17/h2-12,14,18,33H,13,15H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:27,1,3,2,5,6,9,10,8,4,11,7,25,12,28,24,13,26,22,21,15,16,14,18,23,20,19,17,34,33,29,30,31,32/E:(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;d5;s6;d8;;s5d6;s2;s4s13;d3;s14;d14s16;d15s17;s7d17;s8d12;s9d10;s11s16;;s18;s19s25;s24;s26;s12d23;d24;s20;s24s28;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s27;s27;s27;s28;s28;s31;/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;-1.7365,3.0002,0;-1.7375,5.0192,0;-3.4862,5.0186,0;.8675,.4975,0;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;0,2.0104,0;.8087,2.4611,0;-4.3521,4.5185,0;1.111,4.1665,0;1.7328,-.0038,0;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;-3.9207,6.2802,0;0,-.5,0;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	CHEMBL5189811_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189811_s0.sdf