CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101093 (1164)

Formula C₂₁H₂₇Cl₂N₅

MW 420.38

InChIKey DCBJJSIOAORGBH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 6.4316

PSA 45.46

MR 120.566

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.50884

PM7_Total_Energy_ev -4407.80397

PM7_Electronic_Energy_ev -38690.69466

PM7_Dipole_Debye 3.88068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.01

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 440.48

PM7_COSMO_Volue_cubic_ang 509

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.01

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 2.5502096302840833

OPENEYE_Name ~{N}3-(2,4-dichlorophenyl)-~{N}8,~{N}8,1-tripropyl-imidazo[1,5-a]pyrazine-3,8-diamine

SMILES c1cc(cc(c1Nc2nc(c3n2ccnc3N(CCC)CCC)CCC)Cl)Cl

Canonical_SMILES CCCc1nc(n2c1c(ncc2)N(CCC)CCC)Nc1ccc(cc1Cl)Cl

InChI 1/C21H27Cl2N5/c1-4-7-18-19-20(27(11-5-2)12-6-3)24-10-13-28(19)21(26-18)25-17-9-8-15(22)14-16(17)23/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H27Cl2N5/c1-4-7-18-19-20(27(11-5-2)12-6-3)24-10-13-28(19)21(26-18)25-17-9-8-15(22)14-16(17)23/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:13,14,15,17,18,19,16,2,1,10,20,21,11,3,5,6,4,8,7,12,9,27,28,23,25,22,26,24/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;;d10;s7;;;;s8;s13s16;s14;s15;s18;s19;s8d9;s10d12;s7s9s11;s4s9;s12s20s21;s5;s6;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:4.6514,.7209,0;5.6296,.9287,0;5.2738,2.627,0;3.981,1.4699,0;5.9442,1.878,0;4.2888,2.4268,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;4.9049,-1.6515,0;3.4642,-4.7552,0;-1.7319,-4.7522,0;3.0028,-2.2695,0;3.9538,-1.9605,0;2.5985,-4.2547,0;-.8656,-4.2527,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.0028,1.262,0;.867,-3.2537,0;6.9233,2.0816,0;3.6219,3.1719,0;4.4961,.2456,0;5.963,.5562,0;5.4311,3.1016,0;-.4337,.2487,0;.868,1.0079,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3804,-1.497,0;3.214,-5.188,0;3.7145,-4.3223,0;3.8971,-5.0054,0;-1.4822,-5.1854,0;-1.9817,-4.3191,0;-2.1651,-5.002,0;2.5272,-2.424,0;3.1573,-2.745,0;4.1083,-2.436,0;3.7994,-1.485,0;2.3483,-4.6875,0;2.8487,-3.8218,0;-1.1154,-3.8196,0;-.6158,-4.6859,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;

Duplicates CHEMBL101093

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.sdf

Formula	C₂₁H₂₇Cl₂N₅
MW	420.38
InChIKey	DCBJJSIOAORGBH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	6.4316
PSA	45.46
MR	120.566
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.50884
PM7_Total_Energy_ev	-4407.80397
PM7_Electronic_Energy_ev	-38690.69466
PM7_Dipole_Debye	3.88068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.01
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	440.48
PM7_COSMO_Volue_cubic_ang	509
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.01
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	2.5502096302840833
OPENEYE_Name	~{N}3-(2,4-dichlorophenyl)-~{N}8,~{N}8,1-tripropyl-imidazo[1,5-a]pyrazine-3,8-diamine
SMILES	c1cc(cc(c1Nc2nc(c3n2ccnc3N(CCC)CCC)CCC)Cl)Cl
Canonical_SMILES	CCCc1nc(n2c1c(ncc2)N(CCC)CCC)Nc1ccc(cc1Cl)Cl
InChI	1/C21H27Cl2N5/c1-4-7-18-19-20(27(11-5-2)12-6-3)24-10-13-28(19)21(26-18)25-17-9-8-15(22)14-16(17)23/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H27Cl2N5/c1-4-7-18-19-20(27(11-5-2)12-6-3)24-10-13-28(19)21(26-18)25-17-9-8-15(22)14-16(17)23/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:13,14,15,17,18,19,16,2,1,10,20,21,11,3,5,6,4,8,7,12,9,27,28,23,25,22,26,24/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;;d10;s7;;;;s8;s13s16;s14;s15;s18;s19;s8d9;s10d12;s7s9s11;s4s9;s12s20s21;s5;s6;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:4.6514,.7209,0;5.6296,.9287,0;5.2738,2.627,0;3.981,1.4699,0;5.9442,1.878,0;4.2888,2.4268,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;4.9049,-1.6515,0;3.4642,-4.7552,0;-1.7319,-4.7522,0;3.0028,-2.2695,0;3.9538,-1.9605,0;2.5985,-4.2547,0;-.8656,-4.2527,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.0028,1.262,0;.867,-3.2537,0;6.9233,2.0816,0;3.6219,3.1719,0;4.4961,.2456,0;5.963,.5562,0;5.4311,3.1016,0;-.4337,.2487,0;.868,1.0079,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3804,-1.497,0;3.214,-5.188,0;3.7145,-4.3223,0;3.8971,-5.0054,0;-1.4822,-5.1854,0;-1.9817,-4.3191,0;-2.1651,-5.002,0;2.5272,-2.424,0;3.1573,-2.745,0;4.1083,-2.436,0;3.7994,-1.485,0;2.3483,-4.6875,0;2.8487,-3.8218,0;-1.1154,-3.8196,0;-.6158,-4.6859,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;
Duplicates	CHEMBL101093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101093.sdf