CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194520_p7 (2537137)

Formula C₂₂H₂₇Br₂N₄O

MW 523.29

InChIKey JHTSXKNQZFFOPY-PDWRWVDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 4.9929

PSA 53.88

MR 134.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.38064

PM7_Total_Energy_ev -4544.77133

PM7_Electronic_Energy_ev -39047.29375

PM7_Dipole_Debye 40.97867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 456.9

PM7_COSMO_Volue_cubic_ang 526.18

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 6.023

PM7_Global_Hardness_ev 3.0115

PM7_Global_Softness_ev 0.3320604349991699

PM7_Chemical_Potential_ev -6.9085

PM7_Electronigativity_ev 6.9085

PM7_Back_Donation_Energy_ev -0.752875

PM7_Electrophilicity_ev 7.924185995351154

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

SMILES c1cc(cc2c1n(c3c2cc(cc3)Br)CCCC(=O)NCCN4CC[NH2+]CC4)Br

Canonical_SMILES O=C(NCCN1CC[NH2+]CC1)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)/p+1/fC22H27Br2N4O/h25-26H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCNN+NNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.7208,10.1223,0;2.4556,10.1247,0;.7222,9.1172,0;2.457,9.1196,0;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;.2287,10.0339,0;.5473,10.5913,0;2.6277,10.5941,0;2.9479,10.0376,0;.5527,8.6468,0;.2296,9.2029,0;2.9493,9.2066,0;2.6278,8.6497,0;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;1.2648,11.013,0;1.1617,5.3702,0;1.9091,11.0138,0;

Duplicates CHEMBL5194520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.sdf

Formula	C₂₂H₂₇Br₂N₄O
MW	523.29
InChIKey	JHTSXKNQZFFOPY-PDWRWVDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	4.9929
PSA	53.88
MR	134.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.38064
PM7_Total_Energy_ev	-4544.77133
PM7_Electronic_Energy_ev	-39047.29375
PM7_Dipole_Debye	40.97867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	456.9
PM7_COSMO_Volue_cubic_ang	526.18
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	6.023
PM7_Global_Hardness_ev	3.0115
PM7_Global_Softness_ev	0.3320604349991699
PM7_Chemical_Potential_ev	-6.9085
PM7_Electronigativity_ev	6.9085
PM7_Back_Donation_Energy_ev	-0.752875
PM7_Electrophilicity_ev	7.924185995351154
OPENEYE_Name	4-(3,6-dibromocarbazol-9-yl)-~{N}-(2-piperazin-4-ium-1-ylethyl)butanamide
SMILES	c1cc(cc2c1n(c3c2cc(cc3)Br)CCCC(=O)NCCN4CC[NH2+]CC4)Br
Canonical_SMILES	O=C(NCCN1CC[NH2+]CC1)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)/p+1/fC22H27Br2N4O/h25-26H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCNN+NNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.7208,10.1223,0;2.4556,10.1247,0;.7222,9.1172,0;2.457,9.1196,0;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;.2287,10.0339,0;.5473,10.5913,0;2.6277,10.5941,0;2.9479,10.0376,0;.5527,8.6468,0;.2296,9.2029,0;2.9493,9.2066,0;2.6278,8.6497,0;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;1.2648,11.013,0;1.1617,5.3702,0;1.9091,11.0138,0;
Duplicates	CHEMBL5194520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194520_p7.sdf