CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104674_s0_p7 (4858)

Formula C₂₃H₂₅BrNO₃

MW 443.36

InChIKey FTMOJONNELWCBK-JEVIKUDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.7304

PSA 54.13

MR 115.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.15682

PM7_Total_Energy_ev -4448.40248

PM7_Electronic_Energy_ev -40741.56047

PM7_Dipole_Debye 16.34146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.493

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 371.71

PM7_COSMO_Volue_cubic_ang 463.13

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 11.493

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 7.248962571428572

OPENEYE_Name (3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)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)CC[N@H+]3C

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/p+1/fC23H25BrNO3/h25H/q+1

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/p+1/t15-,16-,17+,20+,22+,23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.7006,-2.2272,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;

Duplicates CHEMBL104674_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.sdf

Formula	C₂₃H₂₅BrNO₃
MW	443.36
InChIKey	FTMOJONNELWCBK-JEVIKUDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.7304
PSA	54.13
MR	115.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.15682
PM7_Total_Energy_ev	-4448.40248
PM7_Electronic_Energy_ev	-40741.56047
PM7_Dipole_Debye	16.34146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.493
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	371.71
PM7_COSMO_Volue_cubic_ang	463.13
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	11.493
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	7.248962571428572
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)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)CC[N@H+]3C
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/p+1/fC23H25BrNO3/h25H/q+1
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/p+1/t15-,16-,17+,20+,22+,23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.7006,-2.2272,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;
Duplicates	CHEMBL104674_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104674_s0_p7.sdf