CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194520_p0 (2537136)

Formula C₂₂H₂₆Br₂N₄O

MW 522.28

InChIKey JHTSXKNQZFFOPY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 4.7787

PSA 49.3

MR 133.784

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.72106

PM7_Total_Energy_ev -4537.6872

PM7_Electronic_Energy_ev -38442.87873

PM7_Dipole_Debye 3.36118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 455.62

PM7_COSMO_Volue_cubic_ang 521.15

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 2.945959423402317

OPENEYE_Name 4-(3,6-dibromocarbazol-9-yl)-~{N}-(2-piperazin-1-ylethyl)butanamide

SMILES c1cc(cc2c1n(c3c2cc(cc3)Br)CCCC(=O)NCCN4CCNCC4)Br

Canonical_SMILES O=C(NCCN1CCNCC1)CCCn1c2ccc(cc2c2c1ccc(c2)Br)Br

InChI 1/C22H26Br2N4O/c23-16-3-5-20-18(14-16)19-15-17(24)4-6-21(19)28(20)10-1-2-22(29)26-9-13-27-11-7-25-8-12-27/h3-6,14-15,25H,1-2,7-13H2,(H,26,29)/f/h26H

InChI_3D 1S/C22H26Br2N4O/c23-16-3-5-20-18(14-16)19-15-17(24)4-6-21(19)28(20)10-1-2-22(29)26-9-13-27-11-7-25-8-12-27/h3-6,14-15,25H,1-2,7-13H2,(H,26,29)

AuxInfo 1/1/N:19,18,3,4,1,2,14,15,22,20,16,17,21,5,6,11,12,7,8,9,10,13,28,29,24,26,25,23,27/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d7;s2d8;s3d5;s4d6;;;;s14;s15;s13;s18;s19;;s21;s9s10s20;s14s15;s16s17s21;s13s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;/rC:.6786,.7423,0;4.2719,.7349,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;2.4611,5.122,0;2.4556,10.1346,0;.7208,10.1322,0;2.4569,9.1295,0;.7221,9.1271,0;2.4625,4.122,0;2.4638,3.122,0;2.4652,2.122,0;1.5916,7.6208,0;1.593,6.6208,0;2.4666,1.122,0;1.5875,10.631,0;1.5902,8.6208,0;1.5944,5.6208,0;3.3264,5.6232,0;-.3669,-1.698,0;5.2851,-1.7356,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;2.6251,10.605,0;2.9482,10.0489,0;.2284,10.0452,0;.55,10.6021,0;2.9491,9.2179,0;2.6304,8.6605,0;.55,8.6577,0;.2298,9.2142,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;1.0916,7.6201,0;2.0916,7.6215,0;2.093,6.6215,0;1.093,6.6201,0;1.5868,11.131,0;1.1617,5.3702,0;

Duplicates CHEMBL5194520_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.sdf

Formula	C₂₂H₂₆Br₂N₄O
MW	522.28
InChIKey	JHTSXKNQZFFOPY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	4.7787
PSA	49.3
MR	133.784
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.72106
PM7_Total_Energy_ev	-4537.6872
PM7_Electronic_Energy_ev	-38442.87873
PM7_Dipole_Debye	3.36118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	455.62
PM7_COSMO_Volue_cubic_ang	521.15
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	2.945959423402317
OPENEYE_Name	4-(3,6-dibromocarbazol-9-yl)-~{N}-(2-piperazin-1-ylethyl)butanamide
SMILES	c1cc(cc2c1n(c3c2cc(cc3)Br)CCCC(=O)NCCN4CCNCC4)Br
Canonical_SMILES	O=C(NCCN1CCNCC1)CCCn1c2ccc(cc2c2c1ccc(c2)Br)Br
InChI	1/C22H26Br2N4O/c23-16-3-5-20-18(14-16)19-15-17(24)4-6-21(19)28(20)10-1-2-22(29)26-9-13-27-11-7-25-8-12-27/h3-6,14-15,25H,1-2,7-13H2,(H,26,29)/f/h26H
InChI_3D	1S/C22H26Br2N4O/c23-16-3-5-20-18(14-16)19-15-17(24)4-6-21(19)28(20)10-1-2-22(29)26-9-13-27-11-7-25-8-12-27/h3-6,14-15,25H,1-2,7-13H2,(H,26,29)
AuxInfo	1/1/N:19,18,3,4,1,2,14,15,22,20,16,17,21,5,6,11,12,7,8,9,10,13,28,29,24,26,25,23,27/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d7;s2d8;s3d5;s4d6;;;;s14;s15;s13;s18;s19;;s21;s9s10s20;s14s15;s16s17s21;s13s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;/rC:.6786,.7423,0;4.2719,.7349,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;2.4611,5.122,0;2.4556,10.1346,0;.7208,10.1322,0;2.4569,9.1295,0;.7221,9.1271,0;2.4625,4.122,0;2.4638,3.122,0;2.4652,2.122,0;1.5916,7.6208,0;1.593,6.6208,0;2.4666,1.122,0;1.5875,10.631,0;1.5902,8.6208,0;1.5944,5.6208,0;3.3264,5.6232,0;-.3669,-1.698,0;5.2851,-1.7356,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;2.6251,10.605,0;2.9482,10.0489,0;.2284,10.0452,0;.55,10.6021,0;2.9491,9.2179,0;2.6304,8.6605,0;.55,8.6577,0;.2298,9.2142,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;1.0916,7.6201,0;2.0916,7.6215,0;2.093,6.6215,0;1.093,6.6201,0;1.5868,11.131,0;1.1617,5.3702,0;
Duplicates	CHEMBL5194520_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p0.sdf