CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195963 (2538712)

Formula C₂₃H₂₂Br₄Cl₂N₄O₂

MW 776.97

InChIKey HHGOOXRIHBVNFX-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.07

logP 8.2104

PSA 76.02

MR 155.568

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.54693

PM7_Total_Energy_ev -5881.2048

PM7_Electronic_Energy_ev -58399.45871

PM7_Dipole_Debye 2.13199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 435.95

PM7_COSMO_Volue_cubic_ang 673.57

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.608353078896729

OPENEYE_Name ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-(4,5,6,7-tetrabromobenzimidazol-1-yl)butyl]butanediamide

SMILES c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl

Canonical_SMILES O=C(CCC(=O)NCCc1ccc(c(c1)Cl)Cl)NCCCCn1cnc2c1c(Br)c(Br)c(c2Br)Br

InChI 1/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)

AuxInfo 1/1/N:20,19,1,2,18,17,16,23,22,21,3,4,5,8,9,15,14,12,13,10,11,6,7,34,35,32,33,30,31,27,26,24,25,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClBrBrBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;s6;s7;d10;d11s12;;;s5;s14;s15s17;;s19;s19;s16;s20;d4s6;s4s7s21;s14s22;s15s23;d14;d15;s8;s9;s10;s11;s12;s13;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:4.0871,14.0088,0;4.392,14.9612,0;5.7381,13.475,0;3.2858,.5022,0;4.7551,13.2646,0;1.736,-.0013,0;1.736,1.0058,0;5.3749,15.1716,0;6.053,14.4296,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;4.4971,9.6683,0;3.5699,6.8152,0;4.4461,12.3136,0;4.188,8.7173,0;3.879,7.7662,0;3.3119,3.2189,0;3.6209,4.1699,0;3.0028,2.2678,0;4.137,11.3625,0;3.93,5.121,0;2.6938,-.3126,0;2.6938,1.3168,0;3.828,10.4115,0;4.239,6.072,0;5.4752,9.8762,0;2.5918,6.6073,0;5.6798,16.124,0;7.0308,14.6389,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;3.5982,13.9042,0;4.0564,15.3318,0;6.0721,13.1029,0;3.7858,.5022,0;4.9216,12.1591,0;3.9706,12.4681,0;4.6636,8.5628,0;3.7125,8.8718,0;3.4035,7.9208,0;4.3545,7.6117,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;4.6126,11.208,0;3.6615,11.5171,0;3.4545,5.2755,0;4.4055,4.9665,0;3.3389,10.3076,0;4.7281,6.176,0;

Duplicates CHEMBL5195963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.sdf

Formula	C₂₃H₂₂Br₄Cl₂N₄O₂
MW	776.97
InChIKey	HHGOOXRIHBVNFX-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.07
logP	8.2104
PSA	76.02
MR	155.568
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.54693
PM7_Total_Energy_ev	-5881.2048
PM7_Electronic_Energy_ev	-58399.45871
PM7_Dipole_Debye	2.13199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	435.95
PM7_COSMO_Volue_cubic_ang	673.57
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.608353078896729
OPENEYE_Name	~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-(4,5,6,7-tetrabromobenzimidazol-1-yl)butyl]butanediamide
SMILES	c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl
Canonical_SMILES	O=C(CCC(=O)NCCc1ccc(c(c1)Cl)Cl)NCCCCn1cnc2c1c(Br)c(Br)c(c2Br)Br
InChI	1/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)
AuxInfo	1/1/N:20,19,1,2,18,17,16,23,22,21,3,4,5,8,9,15,14,12,13,10,11,6,7,34,35,32,33,30,31,27,26,24,25,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClBrBrBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;s6;s7;d10;d11s12;;;s5;s14;s15s17;;s19;s19;s16;s20;d4s6;s4s7s21;s14s22;s15s23;d14;d15;s8;s9;s10;s11;s12;s13;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:4.0871,14.0088,0;4.392,14.9612,0;5.7381,13.475,0;3.2858,.5022,0;4.7551,13.2646,0;1.736,-.0013,0;1.736,1.0058,0;5.3749,15.1716,0;6.053,14.4296,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;4.4971,9.6683,0;3.5699,6.8152,0;4.4461,12.3136,0;4.188,8.7173,0;3.879,7.7662,0;3.3119,3.2189,0;3.6209,4.1699,0;3.0028,2.2678,0;4.137,11.3625,0;3.93,5.121,0;2.6938,-.3126,0;2.6938,1.3168,0;3.828,10.4115,0;4.239,6.072,0;5.4752,9.8762,0;2.5918,6.6073,0;5.6798,16.124,0;7.0308,14.6389,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;3.5982,13.9042,0;4.0564,15.3318,0;6.0721,13.1029,0;3.7858,.5022,0;4.9216,12.1591,0;3.9706,12.4681,0;4.6636,8.5628,0;3.7125,8.8718,0;3.4035,7.9208,0;4.3545,7.6117,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;4.6126,11.208,0;3.6615,11.5171,0;3.4545,5.2755,0;4.4055,4.9665,0;3.3389,10.3076,0;4.7281,6.176,0;
Duplicates	CHEMBL5195963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195963.sdf