CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105633_s0_p0 (5837)

Formula C₂₅H₂₆BrNO₃

MW 468.39

InChIKey FXHHREDNDXXDGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.0488

PSA 52.93

MR 122.432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.16422

PM7_Total_Energy_ev -4712.88061

PM7_Electronic_Energy_ev -44405.22809

PM7_Dipole_Debye 5.18583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 400.6

PM7_COSMO_Volue_cubic_ang 495.62

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.2734391142823447

OPENEYE_Name (3~{S},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-cyclopropyl-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CCN4C6CC6)C(O2)C(C(C5)c7ccc(cc7)Br)O)O

Canonical_SMILES Brc1ccc(cc1)[C@H]1C[C@@H]2[C@@H]3Cc4c5[C@@]2([C@H]([C@H]1O)Oc5c(O)cc4)CCN3C1CC1

InChI 1/C25H26BrNO3/c26-15-4-1-13(2-5-15)17-12-18-19-11-14-3-8-20(28)23-21(14)25(18,24(30-23)22(17)29)9-10-27(19)16-6-7-16/h1-5,8,16-19,22,24,28-29H,6-7,9-12H2

InChI_3D 1S/C25H26BrNO3/c26-15-4-1-13(2-5-15)17-12-18-19-11-14-3-8-20(28)23-21(14)25(18,24(30-23)22(17)29)9-10-27(19)16-6-7-16/h1-5,8,16-19,22,24,28-29H,6-7,9-12H2/t17-,18-,19+,22+,24+,25-/m1/s1

AuxInfo 1/0/N:2,3,1,5,6,14,15,4,16,18,13,17,7,8,12,22,19,20,21,11,9,24,10,23,25,30,26,28,29,27/E:(1,2)(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;d8;s9;s4d10;s5d6;s8;;s14;;;s16;s7s17;s17;s13s20;s14s15;;s19s23;s9s16s20s23;s18s21s22;s10s23;s11;s24;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s28;s29;/rC:.8648,-.5226,0;2.0658,-6.1999,0;.7356,-7.3139,0;;2.7111,-6.9706,0;1.3809,-8.0845,0;1.0813,-6.3755,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;2.372,-7.9168,0;1.7083,-2.0368,0;3.7246,-4.5545,0;4.4979,-3.9205,0;-.0518,-4.0277,0;.826,-4.5359,0;1.686,-4.0481,0;-.0423,-5.0338,0;.8239,-3.5335,0;1.6954,-3.042,0;3.5607,-3.5661,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;3.014,-8.6835,0;1.3024,-.2807,0;2.2366,-5.73,0;.243,-7.3995,0;.0093,.4999,0;3.2034,-6.8828,0;1.2081,-8.5537,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.9698,-4.9902,0;3.2529,-4.7205,0;4.7531,-3.4905,0;4.8771,-4.2463,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.3184,-4.4489,0;.9964,-5.006,0;2.0655,-4.3736,0;1.5097,-4.516,0;-.3633,-5.4171,0;.8289,-3.0335,0;2.1314,-2.7973,0;3.6533,-3.0747,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;

Duplicates CHEMBL105633_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.sdf

Formula	C₂₅H₂₆BrNO₃
MW	468.39
InChIKey	FXHHREDNDXXDGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.0488
PSA	52.93
MR	122.432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.16422
PM7_Total_Energy_ev	-4712.88061
PM7_Electronic_Energy_ev	-44405.22809
PM7_Dipole_Debye	5.18583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	400.6
PM7_COSMO_Volue_cubic_ang	495.62
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.2734391142823447
OPENEYE_Name	(3~{S},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-cyclopropyl-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C6CC6)C(O2)C(C(C5)c7ccc(cc7)Br)O)O
Canonical_SMILES	Brc1ccc(cc1)[C@H]1C[C@@H]2[C@@H]3Cc4c5[C@@]2([C@H]([C@H]1O)Oc5c(O)cc4)CCN3C1CC1
InChI	1/C25H26BrNO3/c26-15-4-1-13(2-5-15)17-12-18-19-11-14-3-8-20(28)23-21(14)25(18,24(30-23)22(17)29)9-10-27(19)16-6-7-16/h1-5,8,16-19,22,24,28-29H,6-7,9-12H2
InChI_3D	1S/C25H26BrNO3/c26-15-4-1-13(2-5-15)17-12-18-19-11-14-3-8-20(28)23-21(14)25(18,24(30-23)22(17)29)9-10-27(19)16-6-7-16/h1-5,8,16-19,22,24,28-29H,6-7,9-12H2/t17-,18-,19+,22+,24+,25-/m1/s1
AuxInfo	1/0/N:2,3,1,5,6,14,15,4,16,18,13,17,7,8,12,22,19,20,21,11,9,24,10,23,25,30,26,28,29,27/E:(1,2)(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;d8;s9;s4d10;s5d6;s8;;s14;;;s16;s7s17;s17;s13s20;s14s15;;s19s23;s9s16s20s23;s18s21s22;s10s23;s11;s24;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s28;s29;/rC:.8648,-.5226,0;2.0658,-6.1999,0;.7356,-7.3139,0;;2.7111,-6.9706,0;1.3809,-8.0845,0;1.0813,-6.3755,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;2.372,-7.9168,0;1.7083,-2.0368,0;3.7246,-4.5545,0;4.4979,-3.9205,0;-.0518,-4.0277,0;.826,-4.5359,0;1.686,-4.0481,0;-.0423,-5.0338,0;.8239,-3.5335,0;1.6954,-3.042,0;3.5607,-3.5661,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;3.014,-8.6835,0;1.3024,-.2807,0;2.2366,-5.73,0;.243,-7.3995,0;.0093,.4999,0;3.2034,-6.8828,0;1.2081,-8.5537,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.9698,-4.9902,0;3.2529,-4.7205,0;4.7531,-3.4905,0;4.8771,-4.2463,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.3184,-4.4489,0;.9964,-5.006,0;2.0655,-4.3736,0;1.5097,-4.516,0;-.3633,-5.4171,0;.8289,-3.0335,0;2.1314,-2.7973,0;3.6533,-3.0747,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;
Duplicates	CHEMBL105633_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p0.sdf