CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192502 (2534887)

Formula C₂₀H₁₂Br₂Cl₂N₄

MW 539.06

InChIKey WIMVWICFWQVDJM-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 8.0948

PSA 49.84

MR 124.045

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.40864

PM7_Total_Energy_ev -4340.318

PM7_Electronic_Energy_ev -33503.91199

PM7_Dipole_Debye 0.60726

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 425.71

PM7_COSMO_Volue_cubic_ang 482.09

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 3.962442203727415

OPENEYE_Name ~{N}2,~{N}3-bis(4-bromo-3-chloro-phenyl)quinoxaline-2,3-diamine

SMILES c1ccc2c(c1)nc(c(n2)Nc3ccc(c(c3)Cl)Br)Nc4ccc(c(c4)Cl)Br

Canonical_SMILES Brc1ccc(cc1Cl)Nc1nc2ccccc2nc1Nc1ccc(c(c1)Cl)Br

InChI 1/C20H12Br2Cl2N4/c21-13-7-5-11(9-15(13)23)25-19-20(26-12-6-8-14(22)16(24)10-12)28-18-4-2-1-3-17(18)27-19/h1-10H,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C20H12Br2Cl2N4/c21-13-7-5-11(9-15(13)23)25-19-20(26-12-6-8-14(22)16(24)10-12)28-18-4-2-1-3-17(18)27-19/h1-10H,(H,25,27)(H,26,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,17,18,15,16,11,12,19,20,27,28,25,26,23,24,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNClClBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5d9;s6d10;s9;s10;s7d15;s8d16;;s19;s11d19;s12d20;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,1.9997,0;5.2081,-3.0012,0;3.4712,3.0049,0;5.208,-4.0064,0;5.2065,2.0002,0;3.4731,-3.001,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;5.2062,3.0054,0;3.473,-4.0062,0;4.3386,3.5128,0;4.3404,-4.514,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;6.0736,3.503,0;2.6054,-4.5035,0;4.3383,4.5128,0;4.3403,-5.514,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.0389,1.749,0;5.6408,-2.7506,0;3.0374,3.2535,0;5.6417,-4.2552,0;5.6392,1.7497,0;3.0405,-2.7503,0;4.7725,.2526,0;4.7738,-1.2537,0;

Duplicates CHEMBL5192502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.sdf

Formula	C₂₀H₁₂Br₂Cl₂N₄
MW	539.06
InChIKey	WIMVWICFWQVDJM-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	8.0948
PSA	49.84
MR	124.045
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.40864
PM7_Total_Energy_ev	-4340.318
PM7_Electronic_Energy_ev	-33503.91199
PM7_Dipole_Debye	0.60726
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	425.71
PM7_COSMO_Volue_cubic_ang	482.09
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	3.962442203727415
OPENEYE_Name	~{N}2,~{N}3-bis(4-bromo-3-chloro-phenyl)quinoxaline-2,3-diamine
SMILES	c1ccc2c(c1)nc(c(n2)Nc3ccc(c(c3)Cl)Br)Nc4ccc(c(c4)Cl)Br
Canonical_SMILES	Brc1ccc(cc1Cl)Nc1nc2ccccc2nc1Nc1ccc(c(c1)Cl)Br
InChI	1/C20H12Br2Cl2N4/c21-13-7-5-11(9-15(13)23)25-19-20(26-12-6-8-14(22)16(24)10-12)28-18-4-2-1-3-17(18)27-19/h1-10H,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C20H12Br2Cl2N4/c21-13-7-5-11(9-15(13)23)25-19-20(26-12-6-8-14(22)16(24)10-12)28-18-4-2-1-3-17(18)27-19/h1-10H,(H,25,27)(H,26,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,17,18,15,16,11,12,19,20,27,28,25,26,23,24,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNClClBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5d9;s6d10;s9;s10;s7d15;s8d16;;s19;s11d19;s12d20;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,1.9997,0;5.2081,-3.0012,0;3.4712,3.0049,0;5.208,-4.0064,0;5.2065,2.0002,0;3.4731,-3.001,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;5.2062,3.0054,0;3.473,-4.0062,0;4.3386,3.5128,0;4.3404,-4.514,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;6.0736,3.503,0;2.6054,-4.5035,0;4.3383,4.5128,0;4.3403,-5.514,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.0389,1.749,0;5.6408,-2.7506,0;3.0374,3.2535,0;5.6417,-4.2552,0;5.6392,1.7497,0;3.0405,-2.7503,0;4.7725,.2526,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5192502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192502.sdf