CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188675 (2530663)

Formula C₂₃H₁₆BrFN₂O

MW 435.3

InChIKey ZSGYGOJAPCXELR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 6.4366

PSA 51.81

MR 113.776

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.51908

PM7_Total_Energy_ev -4395.36073

PM7_Electronic_Energy_ev -35493.9175

PM7_Dipole_Debye 3.3487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 375.71

PM7_COSMO_Volue_cubic_ang 448.92

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.4011948310139166

OPENEYE_Name 2-[bis(1~{H}-indol-3-yl)methyl]-4-bromo-5-fluoro-phenol

SMILES c1ccc2c(c1)c(c[nH]2)C(c3cc(c(cc3O)F)Br)c4c[nH]c5c4cccc5

Canonical_SMILES Oc1cc(F)c(cc1C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)Br

InChI 1/C23H16BrFN2O/c24-18-9-15(22(28)10-19(18)25)23(16-11-26-20-7-3-1-5-13(16)20)17-12-27-21-8-4-2-6-14(17)21/h1-12,23,26-28H

InChI_3D 1S/C23H16BrFN2O/c24-18-9-15(22(28)10-19(18)25)23(16-11-26-20-7-3-1-5-13(16)20)17-12-27-21-8-4-2-6-14(17)21/h1-12,23,26-28H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,22,21,18,19,20,23,28,27,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(20,21)(26,27)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOFBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d5;d6;d9;d11s13;d12s14;d7s13;d8s14;d10s15;s10;s9d21;s15s16s17;s11s18;s12s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;/rC:;1.5476,-4.7639,0;0,1.0058,0;2.1388,-5.5777,0;.868,-.4978,0;1.9574,-3.8511,0;.868,1.5138,0;3.1396,-5.4786,0;5.4151,-1.3944,0;5.8263,.5681,0;3.2858,.5023,0;4.5013,-3.2393,0;1.736,-.0012,0;2.9515,-3.7427,0;4.6671,-.7229,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;3.5433,-4.5575,0;4.8765,.255,0;6.5742,-.1035,0;6.3724,-1.0881,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.5011,-4.2463,0;3.5744,1.4241,0;7.5239,.2097,0;7.1165,-1.7562,0;-.4327,-.2506,0;1.0503,-4.8154,0;-.4337,1.2545,0;1.934,-6.0339,0;.8677,-.9978,0;1.6633,-3.4467,0;.868,2.0138,0;3.4334,-5.8831,0;5.3104,-1.8833,0;5.9288,1.0575,0;3.7858,.5023,0;4.9059,-2.9454,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.9056,-4.5402,0;3.6777,1.9134,0;

Duplicates CHEMBL5188675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.sdf

Formula	C₂₃H₁₆BrFN₂O
MW	435.3
InChIKey	ZSGYGOJAPCXELR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	6.4366
PSA	51.81
MR	113.776
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.51908
PM7_Total_Energy_ev	-4395.36073
PM7_Electronic_Energy_ev	-35493.9175
PM7_Dipole_Debye	3.3487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	375.71
PM7_COSMO_Volue_cubic_ang	448.92
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.4011948310139166
OPENEYE_Name	2-[bis(1~{H}-indol-3-yl)methyl]-4-bromo-5-fluoro-phenol
SMILES	c1ccc2c(c1)c(c[nH]2)C(c3cc(c(cc3O)F)Br)c4c[nH]c5c4cccc5
Canonical_SMILES	Oc1cc(F)c(cc1C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)Br
InChI	1/C23H16BrFN2O/c24-18-9-15(22(28)10-19(18)25)23(16-11-26-20-7-3-1-5-13(16)20)17-12-27-21-8-4-2-6-14(17)21/h1-12,23,26-28H
InChI_3D	1S/C23H16BrFN2O/c24-18-9-15(22(28)10-19(18)25)23(16-11-26-20-7-3-1-5-13(16)20)17-12-27-21-8-4-2-6-14(17)21/h1-12,23,26-28H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,22,21,18,19,20,23,28,27,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(20,21)(26,27)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOFBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d5;d6;d9;d11s13;d12s14;d7s13;d8s14;d10s15;s10;s9d21;s15s16s17;s11s18;s12s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;/rC:;1.5476,-4.7639,0;0,1.0058,0;2.1388,-5.5777,0;.868,-.4978,0;1.9574,-3.8511,0;.868,1.5138,0;3.1396,-5.4786,0;5.4151,-1.3944,0;5.8263,.5681,0;3.2858,.5023,0;4.5013,-3.2393,0;1.736,-.0012,0;2.9515,-3.7427,0;4.6671,-.7229,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;3.5433,-4.5575,0;4.8765,.255,0;6.5742,-.1035,0;6.3724,-1.0881,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.5011,-4.2463,0;3.5744,1.4241,0;7.5239,.2097,0;7.1165,-1.7562,0;-.4327,-.2506,0;1.0503,-4.8154,0;-.4337,1.2545,0;1.934,-6.0339,0;.8677,-.9978,0;1.6633,-3.4467,0;.868,2.0138,0;3.4334,-5.8831,0;5.3104,-1.8833,0;5.9288,1.0575,0;3.7858,.5023,0;4.9059,-2.9454,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.9056,-4.5402,0;3.6777,1.9134,0;
Duplicates	CHEMBL5188675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188675.sdf