CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105633_s0_p7 (5838)

Formula C₂₅H₂₇BrNO₃

MW 469.4

InChIKey FXHHREDNDXXDGL-YUUVFSIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 63

Rotat_Bonds 4

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 3.64

logP 4.263

PSA 54.13

MR 123.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.8206

PM7_Total_Energy_ev -4720.22322

PM7_Electronic_Energy_ev -44920.97863

PM7_Dipole_Debye 15.40944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.471

PM7_LUMO_Energy_ev -3.453

PM7_COSMO_Area_square_ang 397.67

PM7_COSMO_Volue_cubic_ang 497.06

PM7_Electron_Affinity_ev 3.453

PM7_Ionization_Energy_ev 11.471

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 6.944555250685957

OPENEYE_Name (3~{S},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-cyclopropyl-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+]4C6CC6)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)CC[N@H+]3C1CC1

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/p+1/fC25H27BrNO3/h27H/q+1

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/p+1/t17-,18-,19+,22+,24+,25-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.563,-2.7372,0;4.5745,-1.7373,0;-.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;3.7006,-2.2272,0;-.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;5.0544,-2.8295,0;4.3869,-3.2052,0;4.4093,-1.2654,0;5.0679,-1.6563,0;-.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;3.3838,-1.8404,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;

Duplicates CHEMBL105633_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.sdf

Formula	C₂₅H₂₇BrNO₃
MW	469.4
InChIKey	FXHHREDNDXXDGL-YUUVFSIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	63
Rotat_Bonds	4
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	3.64
logP	4.263
PSA	54.13
MR	123.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.8206
PM7_Total_Energy_ev	-4720.22322
PM7_Electronic_Energy_ev	-44920.97863
PM7_Dipole_Debye	15.40944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.471
PM7_LUMO_Energy_ev	-3.453
PM7_COSMO_Area_square_ang	397.67
PM7_COSMO_Volue_cubic_ang	497.06
PM7_Electron_Affinity_ev	3.453
PM7_Ionization_Energy_ev	11.471
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	6.944555250685957
OPENEYE_Name	(3~{S},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-6-(4-bromophenyl)-3-cyclopropyl-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+]4C6CC6)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)CC[N@H+]3C1CC1
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/p+1/fC25H27BrNO3/h27H/q+1
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/p+1/t17-,18-,19+,22+,24+,25-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.563,-2.7372,0;4.5745,-1.7373,0;-.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;3.7006,-2.2272,0;-.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;5.0544,-2.8295,0;4.3869,-3.2052,0;4.4093,-1.2654,0;5.0679,-1.6563,0;-.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;3.3838,-1.8404,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;
Duplicates	CHEMBL105633_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105633_s0_p7.sdf