CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104674_s0_p0 (4857)

Formula C₂₃H₂₄BrNO₃

MW 442.35

InChIKey FTMOJONNELWCBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

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 3.08

logP 3.5162

PSA 52.93

MR 114.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.07146

PM7_Total_Energy_ev -4441.12696

PM7_Electronic_Energy_ev -40269.54501

PM7_Dipole_Debye 5.44398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 372.59

PM7_COSMO_Volue_cubic_ang 460.32

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.2604171394799053

OPENEYE_Name (3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-methyl-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(CCN4C)C(O2)C(C(C5)c6ccc(cc6)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)CCN3C

InChI 1/C23H24BrNO3/c1-25-9-8-23-16-11-15(12-2-5-14(24)6-3-12)20(27)22(23)28-21-18(26)7-4-13(19(21)23)10-17(16)25/h2-7,15-17,20,22,26-27H,8-11H2,1H3

InChI_3D 1S/C23H24BrNO3/c1-25-9-8-23-16-11-15(12-2-5-14(24)6-3-12)20(27)22(23)28-21-18(26)7-4-13(19(21)23)10-17(16)25/h2-7,15-17,20,22,26-27H,8-11H2,1H3/t15-,16-,17+,20+,22+,23-/m1/s1

AuxInfo 1/0/N:23,2,3,1,5,6,4,14,16,13,15,7,8,12,17,18,19,11,9,21,10,20,22,28,24,26,27,25/E:(2,3)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;d8;s9;s4d10;s5d6;s8;;;s14;s7s15;s15;s13s18;;s17s20;s9s14s18s20;;s16s19s23;s10s20;s11;s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s26;s27;/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;-.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;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;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;-.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;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;

Duplicates CHEMBL104674_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.sdf

Formula	C₂₃H₂₄BrNO₃
MW	442.35
InChIKey	FTMOJONNELWCBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
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	3.08
logP	3.5162
PSA	52.93
MR	114.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.07146
PM7_Total_Energy_ev	-4441.12696
PM7_Electronic_Energy_ev	-40269.54501
PM7_Dipole_Debye	5.44398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	372.59
PM7_COSMO_Volue_cubic_ang	460.32
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.2604171394799053
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-methyl-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(CCN4C)C(O2)C(C(C5)c6ccc(cc6)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)CCN3C
InChI	1/C23H24BrNO3/c1-25-9-8-23-16-11-15(12-2-5-14(24)6-3-12)20(27)22(23)28-21-18(26)7-4-13(19(21)23)10-17(16)25/h2-7,15-17,20,22,26-27H,8-11H2,1H3
InChI_3D	1S/C23H24BrNO3/c1-25-9-8-23-16-11-15(12-2-5-14(24)6-3-12)20(27)22(23)28-21-18(26)7-4-13(19(21)23)10-17(16)25/h2-7,15-17,20,22,26-27H,8-11H2,1H3/t15-,16-,17+,20+,22+,23-/m1/s1
AuxInfo	1/0/N:23,2,3,1,5,6,4,14,16,13,15,7,8,12,17,18,19,11,9,21,10,20,22,28,24,26,27,25/E:(2,3)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;d8;s9;s4d10;s5d6;s8;;;s14;s7s15;s15;s13s18;;s17s20;s9s14s18s20;;s16s19s23;s10s20;s11;s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s26;s27;/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;-.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;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;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;-.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;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;
Duplicates	CHEMBL104674_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p0.sdf