CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194593_s0 (2537211)

Formula C₂₇H₁₉BrN₂O₂

MW 483.36

InChIKey DUPSGOFCMVWCKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 6.05438

PSA 77.14

MR 128.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.44178

PM7_Total_Energy_ev -4756.84667

PM7_Electronic_Energy_ev -41615.44252

PM7_Dipole_Debye 6.67107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 518.39

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.263192499684064

OPENEYE_Name 6-[(9~{R})-8-(4-bromophenyl)-5-hydroxy-9-(hydroxymethyl)-9,10-dihydrophenanthren-1-yl]pyridine-3-carbonitrile

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

Canonical_SMILES OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1ccc(cn1)C#N

InChI 1/C27H19BrN2O2/c28-19-7-5-17(6-8-19)20-9-11-25(32)27-22-3-1-2-21(23(22)12-18(15-31)26(20)27)24-10-4-16(13-29)14-30-24/h1-11,14,18,31-32H,12,15H2

InChI_3D 1S/C27H19BrN2O2/c28-19-7-5-17(6-8-19)20-9-11-25(32)27-22-3-1-2-21(23(22)12-18(15-31)26(20)27)24-10-4-16(13-29)14-30-24/h1-11,14,18,31-32H,12,15H2/t18-/m0/s1

AuxInfo 1/0/N:2,5,4,3,7,8,10,11,6,12,9,25,1,13,27,14,15,26,23,17,18,16,20,24,22,21,19,32,28,29,31,30/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;;;;d6;d7;s8;d3;;s1s3d13;s7d8;s4;s6s15;d5;s16;d16s18;d17s19;s9d19;s10d11;s12s18;s20;s21s25;s26;t1;s13d24;s22;s27;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s27;s27;s30;s31;/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;-.8614,3.5071,0;-.8583,4.5156,0;.8649,4.2102,0;2.5981,-.505,0;0,2.0104,0;-4.3521,4.5185,0;1.8495,4.0356,0;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;.7776,3.7178,0;.9522,4.7025,0;-4.7852,4.7685,0;2.0201,3.5656,0;

Duplicates CHEMBL5194593_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.sdf

Formula	C₂₇H₁₉BrN₂O₂
MW	483.36
InChIKey	DUPSGOFCMVWCKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	6.05438
PSA	77.14
MR	128.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.44178
PM7_Total_Energy_ev	-4756.84667
PM7_Electronic_Energy_ev	-41615.44252
PM7_Dipole_Debye	6.67107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	518.39
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.263192499684064
OPENEYE_Name	6-[(9~{R})-8-(4-bromophenyl)-5-hydroxy-9-(hydroxymethyl)-9,10-dihydrophenanthren-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1ccc(nc1)c2cccc-3c2CC(c4c3c(ccc4c5ccc(cc5)Br)O)CO
Canonical_SMILES	OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1ccc(cn1)C#N
InChI	1/C27H19BrN2O2/c28-19-7-5-17(6-8-19)20-9-11-25(32)27-22-3-1-2-21(23(22)12-18(15-31)26(20)27)24-10-4-16(13-29)14-30-24/h1-11,14,18,31-32H,12,15H2
InChI_3D	1S/C27H19BrN2O2/c28-19-7-5-17(6-8-19)20-9-11-25(32)27-22-3-1-2-21(23(22)12-18(15-31)26(20)27)24-10-4-16(13-29)14-30-24/h1-11,14,18,31-32H,12,15H2/t18-/m0/s1
AuxInfo	1/0/N:2,5,4,3,7,8,10,11,6,12,9,25,1,13,27,14,15,26,23,17,18,16,20,24,22,21,19,32,28,29,31,30/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;;;;d6;d7;s8;d3;;s1s3d13;s7d8;s4;s6s15;d5;s16;d16s18;d17s19;s9d19;s10d11;s12s18;s20;s21s25;s26;t1;s13d24;s22;s27;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s27;s27;s30;s31;/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;-.8614,3.5071,0;-.8583,4.5156,0;.8649,4.2102,0;2.5981,-.505,0;0,2.0104,0;-4.3521,4.5185,0;1.8495,4.0356,0;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;.7776,3.7178,0;.9522,4.7025,0;-4.7852,4.7685,0;2.0201,3.5656,0;
Duplicates	CHEMBL5194593_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194593_s0.sdf