CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199351 (2542308)

Formula C₂₅H₃₁N₉O₂

MW 489.58

InChIKey RIHABHUTPXJMNE-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.86

logP 2.3519

PSA 122.03

MR 142.458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.14076

PM7_Total_Energy_ev -5752.70665

PM7_Electronic_Energy_ev -57520.48494

PM7_Dipole_Debye 9.56481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 464.18

PM7_COSMO_Volue_cubic_ang 606.14

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 3.05454790059441

OPENEYE_Name 2-~{tert}-butyl-~{N}-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide

SMILES c1cc(c(cc1c2c(cncn2)N3CCN(CC3)C(=O)C=C)C)CNC(=O)c4nnn(n4)C(C)(C)C

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1cncnc1c1ccc(c(c1)C)CNC(=O)c1nnn(n1)C(C)(C)C

InChI 1/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36)/f/h27H

InChI_3D 1S/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36)

AuxInfo 1/1/N:12,20,21,22,23,13,1,2,16,17,18,19,3,24,4,5,8,6,7,9,15,10,11,14,25,26,34,27,28,29,30,32,33,31,36,35/E:(3,4,5)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s11;s13;;;s16;s17;s8;;;;s7;s21s22s23;s4d5;s5d10;s11;d11;d28;s25s29s30;s9s16s17;s15s18s19;s14s24;d14;d15;s1;s2;s3;s4;s5;s12;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s34;/rC:.0021,-2.7489,0;-.0023,-3.7489,0;1.7372,-2.7515,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;.8675,-4.2528,0;1.7417,-3.7566,0;;.8674,-.4976,0;3.356,-6.8798,0;-3.9001,-4.2605,0;-4.7668,-3.7617,0;2.356,-6.8754,0;-4.7682,-2.7617,0;-1.5102,-1.8771,0;-2.3797,-.3759,0;-2.3799,-2.3808,0;-3.2494,-.8797,0;3.2559,-4.6338,0;7.1152,-9.0085,0;6.8975,-7.6111,0;5.7178,-9.2262,0;.8598,-6.0027,0;6.3077,-8.4186,0;.8674,1.5126,0;1.7348,0,0;3.9448,-6.0715,0;3.9379,-7.6935,0;4.8961,-6.3847,0;4.8945,-7.3864,0;-1.5143,-.8771,0;-3.2538,-1.8846,0;1.8598,-6.0071,0;1.8522,-7.7392,0;-5.6349,-2.2629,0;-.4306,-2.4982,0;-.436,-3.9976,0;2.1698,-2.5008,0;-.4337,1.2538,0;2.1685,1.2538,0;-3.8994,-4.7605,0;-3.4674,-4.0099,0;-5.1994,-4.0123,0;-1.0181,-1.7887,0;-1.3381,-2.3465,0;-2.7012,.007,0;-2.0581,.007,0;-2.0573,-2.7628,0;-2.6993,-2.7655,0;-3.742,-.9653,0;-3.4202,-.4097,0;3.0053,-5.0664,0;3.5066,-4.2011,0;3.6886,-4.8844,0;6.8203,-9.4122,0;7.4101,-8.6047,0;7.5189,-9.3034,0;7.3013,-7.906,0;6.4937,-7.3162,0;7.1924,-7.2073,0;5.3141,-8.9312,0;6.1216,-9.5211,0;5.4229,-9.6299,0;.8576,-6.5027,0;.3598,-6.0005,0;2.1117,-5.5752,0;

Duplicates CHEMBL5199351

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.sdf

Formula	C₂₅H₃₁N₉O₂
MW	489.58
InChIKey	RIHABHUTPXJMNE-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.86
logP	2.3519
PSA	122.03
MR	142.458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.14076
PM7_Total_Energy_ev	-5752.70665
PM7_Electronic_Energy_ev	-57520.48494
PM7_Dipole_Debye	9.56481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	464.18
PM7_COSMO_Volue_cubic_ang	606.14
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	3.05454790059441
OPENEYE_Name	2-~{tert}-butyl-~{N}-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide
SMILES	c1cc(c(cc1c2c(cncn2)N3CCN(CC3)C(=O)C=C)C)CNC(=O)c4nnn(n4)C(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1cncnc1c1ccc(c(c1)C)CNC(=O)c1nnn(n1)C(C)(C)C
InChI	1/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36)/f/h27H
InChI_3D	1S/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36)
AuxInfo	1/1/N:12,20,21,22,23,13,1,2,16,17,18,19,3,24,4,5,8,6,7,9,15,10,11,14,25,26,34,27,28,29,30,32,33,31,36,35/E:(3,4,5)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s11;s13;;;s16;s17;s8;;;;s7;s21s22s23;s4d5;s5d10;s11;d11;d28;s25s29s30;s9s16s17;s15s18s19;s14s24;d14;d15;s1;s2;s3;s4;s5;s12;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s34;/rC:.0021,-2.7489,0;-.0023,-3.7489,0;1.7372,-2.7515,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;.8675,-4.2528,0;1.7417,-3.7566,0;;.8674,-.4976,0;3.356,-6.8798,0;-3.9001,-4.2605,0;-4.7668,-3.7617,0;2.356,-6.8754,0;-4.7682,-2.7617,0;-1.5102,-1.8771,0;-2.3797,-.3759,0;-2.3799,-2.3808,0;-3.2494,-.8797,0;3.2559,-4.6338,0;7.1152,-9.0085,0;6.8975,-7.6111,0;5.7178,-9.2262,0;.8598,-6.0027,0;6.3077,-8.4186,0;.8674,1.5126,0;1.7348,0,0;3.9448,-6.0715,0;3.9379,-7.6935,0;4.8961,-6.3847,0;4.8945,-7.3864,0;-1.5143,-.8771,0;-3.2538,-1.8846,0;1.8598,-6.0071,0;1.8522,-7.7392,0;-5.6349,-2.2629,0;-.4306,-2.4982,0;-.436,-3.9976,0;2.1698,-2.5008,0;-.4337,1.2538,0;2.1685,1.2538,0;-3.8994,-4.7605,0;-3.4674,-4.0099,0;-5.1994,-4.0123,0;-1.0181,-1.7887,0;-1.3381,-2.3465,0;-2.7012,.007,0;-2.0581,.007,0;-2.0573,-2.7628,0;-2.6993,-2.7655,0;-3.742,-.9653,0;-3.4202,-.4097,0;3.0053,-5.0664,0;3.5066,-4.2011,0;3.6886,-4.8844,0;6.8203,-9.4122,0;7.4101,-8.6047,0;7.5189,-9.3034,0;7.3013,-7.906,0;6.4937,-7.3162,0;7.1924,-7.2073,0;5.3141,-8.9312,0;6.1216,-9.5211,0;5.4229,-9.6299,0;.8576,-6.5027,0;.3598,-6.0005,0;2.1117,-5.5752,0;
Duplicates	CHEMBL5199351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199351.sdf