CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196503_p0 (2539298)

Formula C₂₉H₃₄N₆O₃

MW 514.63

InChIKey LMOMYFZWGUZCHB-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 3.9379

PSA 119.22

MR 157.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.83719

PM7_Total_Energy_ev -6024.14747

PM7_Electronic_Energy_ev -57525.07155

PM7_Dipole_Debye 8.54289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 542.39

PM7_COSMO_Volue_cubic_ang 627.55

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.3021401606171747

OPENEYE_Name ~{N}-[(4-ethyl-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridyl)-3-(prop-2-enoylamino)benzamide

SMILES c1cc(ncc1c2cc(c(c(c2)NC(=O)C=C)C)C(=O)NCc3c(cc([nH]c3=O)C)CC)N4CCNCC4

Canonical_SMILES C=CC(=O)Nc1cc(cc(c1C)C(=O)NCc1c(CC)cc([nH]c1=O)C)c1ccc(nc1)N1CCNCC1

InChI 1/C29H34N6O3/c1-5-20-13-18(3)33-29(38)24(20)17-32-28(37)23-14-22(15-25(19(23)4)34-27(36)6-2)21-7-8-26(31-16-21)35-11-9-30-10-12-35/h6-8,13-16,30H,2,5,9-12,17H2,1,3-4H3,(H,32,37)(H,33,38)(H,34,36)/f/h32-34H

InChI_3D 1S/C29H34N6O3/c1-5-20-13-18(3)33-29(38)24(20)17-32-28(37)23-14-22(15-25(19(23)4)34-27(36)6-2)21-7-8-26(31-16-21)35-11-9-30-10-12-35/h6-8,13-16,30H,2,5,9-12,17H2,1,3-4H3,(H,32,37)(H,33,38)(H,34,36)

AuxInfo 1/1/N:27,17,26,25,28,18,1,2,21,22,23,24,12,3,4,5,29,15,9,13,6,7,8,14,10,11,20,19,16,32,30,35,31,34,33,38,37,36/E:(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;;d17;s8;s18;;;s21;s22;s9;s15;;s13s27;s14;s5d11;s15s16;s21s22;s11s23s24;s10s20;s19s29;d16;d19;d20;s1;s2;s3;s4;s5;s12;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s34;s35;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5959,-1.5088,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;4.3066,-7.2676,0;4.3066,-6.2676,0;3.4435,-5.7625,0;3.4346,-7.7677,0;2.5715,-6.2626,0;5.2175,2.9913,0;5.2146,1.9913,0;2.5883,-3.2588,0;4.3471,1.4938,0;-2.6157,3.505,0;-3.4787,2.0001,0;-1.7438,3.0051,0;-2.6067,1.5001,0;4.331,-1.5138,0;3.4347,-8.7677,0;6.0415,-5.2726,0;5.1741,-5.7701,0;3.4478,-4.7626,0;0,2.0104,0;2.5626,-7.2677,0;-3.4788,3.0001,0;-1.735,2.0001,0;4.3442,.4938,0;3.4522,-3.7626,0;1.7084,-5.7576,0;1.7201,-3.755,0;3.4826,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;1.3012,1.7514,0;4.7392,-7.5182,0;5.6513,3.2401,0;4.7852,3.2426,0;5.6469,1.7401,0;-2.9389,3.8865,0;-2.2958,3.8893,0;-3.6487,1.5299,0;-3.9712,2.0864,0;-1.5751,3.4757,0;-1.2508,2.9216,0;-2.2857,1.1168,0;-2.9277,1.1168,0;4.5835,-1.0823,0;4.0785,-1.9454,0;4.7625,-1.7663,0;3.9347,-8.7677,0;3.4347,-9.2677,0;2.9347,-8.7677,0;5.7928,-4.8389,0;6.2903,-5.7064,0;6.4753,-5.0239,0;4.9253,-5.3364,0;5.4228,-6.2038,0;2.9478,-4.7604,0;3.9478,-4.7647,0;2.1289,-7.5165,0;-3.9126,3.2488,0;4.7765,.2426,0;3.8863,-3.5145,0;

Duplicates CHEMBL5196503_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.sdf

Formula	C₂₉H₃₄N₆O₃
MW	514.63
InChIKey	LMOMYFZWGUZCHB-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	3.9379
PSA	119.22
MR	157.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.83719
PM7_Total_Energy_ev	-6024.14747
PM7_Electronic_Energy_ev	-57525.07155
PM7_Dipole_Debye	8.54289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	542.39
PM7_COSMO_Volue_cubic_ang	627.55
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.3021401606171747
OPENEYE_Name	~{N}-[(4-ethyl-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridyl)-3-(prop-2-enoylamino)benzamide
SMILES	c1cc(ncc1c2cc(c(c(c2)NC(=O)C=C)C)C(=O)NCc3c(cc([nH]c3=O)C)CC)N4CCNCC4
Canonical_SMILES	C=CC(=O)Nc1cc(cc(c1C)C(=O)NCc1c(CC)cc([nH]c1=O)C)c1ccc(nc1)N1CCNCC1
InChI	1/C29H34N6O3/c1-5-20-13-18(3)33-29(38)24(20)17-32-28(37)23-14-22(15-25(19(23)4)34-27(36)6-2)21-7-8-26(31-16-21)35-11-9-30-10-12-35/h6-8,13-16,30H,2,5,9-12,17H2,1,3-4H3,(H,32,37)(H,33,38)(H,34,36)/f/h32-34H
InChI_3D	1S/C29H34N6O3/c1-5-20-13-18(3)33-29(38)24(20)17-32-28(37)23-14-22(15-25(19(23)4)34-27(36)6-2)21-7-8-26(31-16-21)35-11-9-30-10-12-35/h6-8,13-16,30H,2,5,9-12,17H2,1,3-4H3,(H,32,37)(H,33,38)(H,34,36)
AuxInfo	1/1/N:27,17,26,25,28,18,1,2,21,22,23,24,12,3,4,5,29,15,9,13,6,7,8,14,10,11,20,19,16,32,30,35,31,34,33,38,37,36/E:(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;;d17;s8;s18;;;s21;s22;s9;s15;;s13s27;s14;s5d11;s15s16;s21s22;s11s23s24;s10s20;s19s29;d16;d19;d20;s1;s2;s3;s4;s5;s12;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s34;s35;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5959,-1.5088,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;4.3066,-7.2676,0;4.3066,-6.2676,0;3.4435,-5.7625,0;3.4346,-7.7677,0;2.5715,-6.2626,0;5.2175,2.9913,0;5.2146,1.9913,0;2.5883,-3.2588,0;4.3471,1.4938,0;-2.6157,3.505,0;-3.4787,2.0001,0;-1.7438,3.0051,0;-2.6067,1.5001,0;4.331,-1.5138,0;3.4347,-8.7677,0;6.0415,-5.2726,0;5.1741,-5.7701,0;3.4478,-4.7626,0;0,2.0104,0;2.5626,-7.2677,0;-3.4788,3.0001,0;-1.735,2.0001,0;4.3442,.4938,0;3.4522,-3.7626,0;1.7084,-5.7576,0;1.7201,-3.755,0;3.4826,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;1.3012,1.7514,0;4.7392,-7.5182,0;5.6513,3.2401,0;4.7852,3.2426,0;5.6469,1.7401,0;-2.9389,3.8865,0;-2.2958,3.8893,0;-3.6487,1.5299,0;-3.9712,2.0864,0;-1.5751,3.4757,0;-1.2508,2.9216,0;-2.2857,1.1168,0;-2.9277,1.1168,0;4.5835,-1.0823,0;4.0785,-1.9454,0;4.7625,-1.7663,0;3.9347,-8.7677,0;3.4347,-9.2677,0;2.9347,-8.7677,0;5.7928,-4.8389,0;6.2903,-5.7064,0;6.4753,-5.0239,0;4.9253,-5.3364,0;5.4228,-6.2038,0;2.9478,-4.7604,0;3.9478,-4.7647,0;2.1289,-7.5165,0;-3.9126,3.2488,0;4.7765,.2426,0;3.8863,-3.5145,0;
Duplicates	CHEMBL5196503_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196503_p0.sdf