CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199792_m2 (2542786)

Formula C₂₀H₁₄Cl₂N₃

MW 367.26

InChIKey RBFYOLAANLCZHQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.9628

PSA 14.27

MR 105.415

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.04661

PM7_Total_Energy_ev -3729.91841

PM7_Electronic_Energy_ev -28441.48238

PM7_Dipole_Debye 2.37013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.414

PM7_LUMO_Energy_ev -4.681

PM7_COSMO_Area_square_ang 355.25

PM7_COSMO_Volue_cubic_ang 402.67

PM7_Electron_Affinity_ev 4.681

PM7_Ionization_Energy_ev 11.414

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -8.0475

PM7_Electronigativity_ev 8.0475

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 9.618633038764296

OPENEYE_Name 4-(2,4-dichlorophenyl)-16-methyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)n1cn2c(c1)c1c(cc2)c2c(n1C)cccc2

InChI 1/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3/q+1

InChI_3D 1S/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3

AuxInfo 1/0/N:20,1,2,3,4,6,5,18,19,7,8,9,14,10,11,15,12,13,16,17,24,25,22,21,23/CRV:25+1/rA:39nCCCCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s10;d4s10;s5;s6d7;s7d13;d8;d11s16;s11;d18;;s9s16s19;s12s17s20;s8d9s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s20;s20;/rC:-5.6578,6.4094,0;-4.8505,6.9995,0;-5.5503,5.4152,0;-3.9358,6.5955,0;-.8675,.4975,0;;.8675,1.5027,0;-1.8425,2.9944,0;-2.6473,1.5907,0;-4.6356,5.0111,0;-4.3238,4.061,0;-3.8283,5.6013,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.8212,3.1994,0;-3.3238,4.0639,0;-4.8212,3.1935,0;-4.3187,2.3289,0;-2.0674,5.3277,0;-3.3187,2.3319,0;-3.0176,5.0159,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.1152,6.6114,0;-4.9042,7.4966,0;-5.954,5.1201,0;-3.5321,6.8906,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4719,3.33,0;-2.7498,1.1013,0;-5.3212,3.192,0;-4.5674,1.8952,0;-2.2233,5.8028,0;-1.9115,4.8526,0;-1.5924,5.4836,0;

Duplicates CHEMBL5199792_m2;CHEMBL5222554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.sdf

Formula	C₂₀H₁₄Cl₂N₃
MW	367.26
InChIKey	RBFYOLAANLCZHQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.9628
PSA	14.27
MR	105.415
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.04661
PM7_Total_Energy_ev	-3729.91841
PM7_Electronic_Energy_ev	-28441.48238
PM7_Dipole_Debye	2.37013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.414
PM7_LUMO_Energy_ev	-4.681
PM7_COSMO_Area_square_ang	355.25
PM7_COSMO_Volue_cubic_ang	402.67
PM7_Electron_Affinity_ev	4.681
PM7_Ionization_Energy_ev	11.414
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-8.0475
PM7_Electronigativity_ev	8.0475
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	9.618633038764296
OPENEYE_Name	4-(2,4-dichlorophenyl)-16-methyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)n1cn2c(c1)c1c(cc2)c2c(n1C)cccc2
InChI	1/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3/q+1
InChI_3D	1S/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3
AuxInfo	1/0/N:20,1,2,3,4,6,5,18,19,7,8,9,14,10,11,15,12,13,16,17,24,25,22,21,23/CRV:25+1/rA:39nCCCCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s10;d4s10;s5;s6d7;s7d13;d8;d11s16;s11;d18;;s9s16s19;s12s17s20;s8d9s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s20;s20;/rC:-5.6578,6.4094,0;-4.8505,6.9995,0;-5.5503,5.4152,0;-3.9358,6.5955,0;-.8675,.4975,0;;.8675,1.5027,0;-1.8425,2.9944,0;-2.6473,1.5907,0;-4.6356,5.0111,0;-4.3238,4.061,0;-3.8283,5.6013,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.8212,3.1994,0;-3.3238,4.0639,0;-4.8212,3.1935,0;-4.3187,2.3289,0;-2.0674,5.3277,0;-3.3187,2.3319,0;-3.0176,5.0159,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.1152,6.6114,0;-4.9042,7.4966,0;-5.954,5.1201,0;-3.5321,6.8906,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4719,3.33,0;-2.7498,1.1013,0;-5.3212,3.192,0;-4.5674,1.8952,0;-2.2233,5.8028,0;-1.9115,4.8526,0;-1.5924,5.4836,0;
Duplicates	CHEMBL5199792_m2;CHEMBL5222554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.sdf