CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111838_p7 (12928)

Formula C₂₃H₃₁Cl₂N₄O

MW 450.43

InChIKey CILZIIZRDVNCPT-GOIVDSDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.87

logP 5.7027

PSA 44.43

MR 129.048

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.53479

PM7_Total_Energy_ev -4809.9271

PM7_Electronic_Energy_ev -43426.49913

PM7_Dipole_Debye 5.1438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.077

PM7_LUMO_Energy_ev -5.019

PM7_COSMO_Area_square_ang 474.25

PM7_COSMO_Volue_cubic_ang 544.98

PM7_Electron_Affinity_ev 5.019

PM7_Ionization_Energy_ev 12.077

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -8.548

PM7_Electronigativity_ev 8.548

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 10.352550864267497

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-hexyl-~{N}-(2-methoxyethyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCCCC)CCOC)n(n2)C)Cl)Cl

Canonical_SMILES CCCCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC

InChI 1/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3/p+1/fC23H31Cl2N4O/h26H/q+1

InChI_3D 1S/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3/p+1

AuxInfo 1/1/N:14,13,15,16,17,18,19,20,2,1,21,22,23,3,4,12,9,5,10,8,11,6,7,29,30,24,25,26,27,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;s20;;s22;s6d12;d11;s7s15s25;s8s21s22;s16s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.766,7.088,0;3.0028,1.262,0;-2.5961,4.2579,0;-.266,6.222,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.333,7.338,0;-1.199,6.838,0;-1.016,7.521,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.699,5.972,0;.167,6.472,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;

Duplicates CHEMBL111838_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.sdf

Formula	C₂₃H₃₁Cl₂N₄O
MW	450.43
InChIKey	CILZIIZRDVNCPT-GOIVDSDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.87
logP	5.7027
PSA	44.43
MR	129.048
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.53479
PM7_Total_Energy_ev	-4809.9271
PM7_Electronic_Energy_ev	-43426.49913
PM7_Dipole_Debye	5.1438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.077
PM7_LUMO_Energy_ev	-5.019
PM7_COSMO_Area_square_ang	474.25
PM7_COSMO_Volue_cubic_ang	544.98
PM7_Electron_Affinity_ev	5.019
PM7_Ionization_Energy_ev	12.077
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-8.548
PM7_Electronigativity_ev	8.548
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	10.352550864267497
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-hexyl-~{N}-(2-methoxyethyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCCCC)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC
InChI	1/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3/p+1/fC23H31Cl2N4O/h26H/q+1
InChI_3D	1S/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3/p+1
AuxInfo	1/1/N:14,13,15,16,17,18,19,20,2,1,21,22,23,3,4,12,9,5,10,8,11,6,7,29,30,24,25,26,27,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;s20;;s22;s6d12;d11;s7s15s25;s8s21s22;s16s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.766,7.088,0;3.0028,1.262,0;-2.5961,4.2579,0;-.266,6.222,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.333,7.338,0;-1.199,6.838,0;-1.016,7.521,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.699,5.972,0;.167,6.472,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;
Duplicates	CHEMBL111838_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p7.sdf