CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107113_s0_t1 (7560)

Formula C₃₁H₂₈ClN₆O₃

MW 568.05

InChIKey GWUFDRAPEVLTBF-MQRUSPBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 4.2215

PSA 111.36

MR 161.728

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.68969

PM7_Total_Energy_ev -6444.86675

PM7_Electronic_Energy_ev -65827.71682

PM7_Dipole_Debye 21.84866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev -6.855

PM7_COSMO_Area_square_ang 525.45

PM7_COSMO_Volue_cubic_ang 659.87

PM7_Electron_Affinity_ev 6.855

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 3.959

PM7_Global_Hardness_ev 1.9795

PM7_Global_Softness_ev 0.5051780752715332

PM7_Chemical_Potential_ev -8.8345

PM7_Electronigativity_ev 8.8345

PM7_Back_Donation_Energy_ev -0.494875

PM7_Electrophilicity_ev 19.714167782268248

OPENEYE_Name ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(3-methyl-5-methylene-1,2,4-triazol-4-ium-4-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-dihydropyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)[N+]5=C(N=NC5=C)C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nnc1=C

InChI 1/C31H27ClN6O3/c1-5-41-31(40)28-27(23-10-6-7-11-24(23)32)26(30(39)35-25-12-8-9-17-33-25)18(2)34-29(28)21-13-15-22(16-14-21)38-19(3)36-37-20(38)4/h6-17,27-28H,3,5H2,1-2,4H3/p+1/fC31H28ClN6O3/h35H/q+1

InChI_3D 1S/C31H28ClN6O3/c1-5-41-31(40)28-27(23-10-6-7-11-24(23)32)26(30(39)35-25-12-8-9-17-33-25)18(2)34-29(28)21-13-15-22(16-14-21)38-19(3)36-37-20(38)4/h6-17,27-28H,3,5H2,1-2,4H3,(H,33,35,39)/t27-,28+/m1/s1

AuxInfo 1/5/N:30,27,28,29,31,1,2,3,4,7,10,11,5,6,8,9,12,21,22,23,13,15,14,16,17,20,26,19,18,24,25,41,32,35,37,33,34,36,38,39,40/E:(13,14)(15,16)/F:m/E:m/CRV:38+1,39-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;s4;s5d6;d7;s8d9;d10s14;d11;s13;s18;;d20;;;s20;s19;s14s19s20;s21;d22;s23;;s30;d12s17;s22;s23d33;d18s21;s15s22d23;s17s24;d24;d25;s25s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;5.8712,6.359,0;6.7277,4.8501,0;5.5788,1.8218,0;6.7454,6.8552,0;7.6019,5.3463,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;5.8668,5.359,0;4.5884,1.6497,0;7.6152,6.3513,0;4.2368,.708,0;.8675,1.5027,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;10.0496,6.8023,0;9.2503,8.2087,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;1.7446,5.004,0;10.2504,5.8227,0;8.5109,8.882,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;10.726,7.5409,0;10.2293,8.4141,0;3.4796,5.0066,0;9.1371,7.2152,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;5.9648,2.8888,0;3.2516,.5368,0;6.7101,1.138,0;6.1969,-.2709,0;0,-.5,0;-1.3001,.2469,0;5.4397,6.6115,0;6.7233,4.3501,0;5.7516,2.291,0;6.7476,7.3552,0;8.0323,5.0918,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5085,3.019,0;3.148,2.6144,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;10.7248,5.6647,0;9.8764,5.4908,0;8.1742,8.5123,0;8.8475,9.2517,0;8.1412,9.2186,0;8.0204,2.7327,0;7.8521,3.7184,0;8.4291,3.3097,0;6.8664,3.55,0;7.0347,2.5643,0;2.1673,1.7489,0;

Duplicates CHEMBL107113_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.sdf

Formula	C₃₁H₂₈ClN₆O₃
MW	568.05
InChIKey	GWUFDRAPEVLTBF-MQRUSPBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	4.2215
PSA	111.36
MR	161.728
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.68969
PM7_Total_Energy_ev	-6444.86675
PM7_Electronic_Energy_ev	-65827.71682
PM7_Dipole_Debye	21.84866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	-6.855
PM7_COSMO_Area_square_ang	525.45
PM7_COSMO_Volue_cubic_ang	659.87
PM7_Electron_Affinity_ev	6.855
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	3.959
PM7_Global_Hardness_ev	1.9795
PM7_Global_Softness_ev	0.5051780752715332
PM7_Chemical_Potential_ev	-8.8345
PM7_Electronigativity_ev	8.8345
PM7_Back_Donation_Energy_ev	-0.494875
PM7_Electrophilicity_ev	19.714167782268248
OPENEYE_Name	ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(3-methyl-5-methylene-1,2,4-triazol-4-ium-4-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)[N+]5=C(N=NC5=C)C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nnc1=C
InChI	1/C31H27ClN6O3/c1-5-41-31(40)28-27(23-10-6-7-11-24(23)32)26(30(39)35-25-12-8-9-17-33-25)18(2)34-29(28)21-13-15-22(16-14-21)38-19(3)36-37-20(38)4/h6-17,27-28H,3,5H2,1-2,4H3/p+1/fC31H28ClN6O3/h35H/q+1
InChI_3D	1S/C31H28ClN6O3/c1-5-41-31(40)28-27(23-10-6-7-11-24(23)32)26(30(39)35-25-12-8-9-17-33-25)18(2)34-29(28)21-13-15-22(16-14-21)38-19(3)36-37-20(38)4/h6-17,27-28H,3,5H2,1-2,4H3,(H,33,35,39)/t27-,28+/m1/s1
AuxInfo	1/5/N:30,27,28,29,31,1,2,3,4,7,10,11,5,6,8,9,12,21,22,23,13,15,14,16,17,20,26,19,18,24,25,41,32,35,37,33,34,36,38,39,40/E:(13,14)(15,16)/F:m/E:m/CRV:38+1,39-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;s4;s5d6;d7;s8d9;d10s14;d11;s13;s18;;d20;;;s20;s19;s14s19s20;s21;d22;s23;;s30;d12s17;s22;s23d33;d18s21;s15s22d23;s17s24;d24;d25;s25s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;5.8712,6.359,0;6.7277,4.8501,0;5.5788,1.8218,0;6.7454,6.8552,0;7.6019,5.3463,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;5.8668,5.359,0;4.5884,1.6497,0;7.6152,6.3513,0;4.2368,.708,0;.8675,1.5027,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;10.0496,6.8023,0;9.2503,8.2087,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;1.7446,5.004,0;10.2504,5.8227,0;8.5109,8.882,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;10.726,7.5409,0;10.2293,8.4141,0;3.4796,5.0066,0;9.1371,7.2152,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;5.9648,2.8888,0;3.2516,.5368,0;6.7101,1.138,0;6.1969,-.2709,0;0,-.5,0;-1.3001,.2469,0;5.4397,6.6115,0;6.7233,4.3501,0;5.7516,2.291,0;6.7476,7.3552,0;8.0323,5.0918,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5085,3.019,0;3.148,2.6144,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;10.7248,5.6647,0;9.8764,5.4908,0;8.1742,8.5123,0;8.8475,9.2517,0;8.1412,9.2186,0;8.0204,2.7327,0;7.8521,3.7184,0;8.4291,3.3097,0;6.8664,3.55,0;7.0347,2.5643,0;2.1673,1.7489,0;
Duplicates	CHEMBL107113_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107113_s0_t1.sdf