CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190244_p0 (2532427)

Formula C₃₁H₃₉N₇O₂

MW 541.7

InChIKey ZMMJXKCWHMTACI-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 4.9833

PSA 107.42

MR 166.819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.83668

PM7_Total_Energy_ev -6228.06686

PM7_Electronic_Energy_ev -63296.97793

PM7_Dipole_Debye 2.99924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 571.24

PM7_COSMO_Volue_cubic_ang 673.58

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.6041938398756317

OPENEYE_Name ~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-1-[(1~{R})-1-methylpropyl]-7-(6-piperazin-1-yl-3-pyridyl)imidazo[1,5-a]pyridine-5-carboxamide

SMILES c1cc(ncc1c2cc3c(ncn3c(c2)C(=O)NCc4c(cc([nH]c4=O)C)CCC)C(C)CC)N5CCNCC5

Canonical_SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n1cnc2[C@@H](CC)C)c1ccc(nc1)N1CCNCC1

InChI 1/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/f/h34,36H

InChI_3D 1S/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/t20-/m1/s1

AuxInfo 1/1/N:24,25,26,23,29,30,27,1,2,19,20,21,22,11,9,10,3,28,4,31,16,13,5,12,14,6,15,8,7,17,18,36,32,38,33,35,37,34,39,40/E:(10,11)(12,13)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s6;;;s5d9s10;s11;d13;d10;d11;s14;s15;;;s19;s20;s16;;;;s13;s14;s24s27;s25;s7s26s30;s3d8;d4s7;s4s6s15;s16s17;s19s20;s8s21s22;s18s28;d17;d18;s1;s2;s3;s4;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s38;/rC:-1.5144,-2.883,0;-2.3775,-3.3879,0;-2.3863,-1.3828,0;2.6938,.311,0;-1.5143,-1.8829,0;1.736,-1.0071,0;2.6938,-1.3184,0;-3.2495,-2.8878,0;.868,-1.5037,0;;-4.1146,1.3854,0;0,-1.0058,0;-3.2464,1.8817,0;-2.3796,1.3829,0;.868,.5079,0;-4.1161,.3802,0;-2.3811,.3777,0;.868,2.2579,0;-5.8562,-3.4081,0;-4.9801,-4.9054,0;-4.9887,-2.9005,0;-4.1126,-4.3978,0;-4.9843,-.116,0;-3.242,4.8817,0;4.9049,-1.6515,0;2.0517,-2.5784,0;-3.2449,2.8817,0;-.864,2.2579,0;-3.2435,3.8817,0;3.9538,-1.9605,0;3.0028,-2.2695,0;-3.2583,-1.8827,0;3.2858,-.5036,0;1.736,0,0;-3.2493,-.1287,0;-5.8476,-4.408,0;-4.1126,-3.3928,0;.002,2.7579,0;-1.5143,-.121,0;1.734,2.7579,0;-1.0806,-3.1317,0;-2.3754,-3.8879,0;-2.3862,-.8828,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;-4.5469,1.6367,0;-6.3479,-3.4987,0;-6.0304,-2.9394,0;-4.6568,-5.2868,0;-5.3,-5.2897,0;-5.313,-2.52,0;-4.671,-2.5144,0;-3.6203,-4.31,0;-3.9397,-4.867,0;-5.2324,.3181,0;-4.7362,-.5501,0;-5.4184,-.3641,0;-2.742,4.8809,0;-3.742,4.8824,0;-3.2413,5.3817,0;5.0594,-2.1271,0;4.7504,-1.176,0;5.3804,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;1.5762,-2.7329,0;-2.7449,2.8809,0;-3.7449,2.8824,0;-.614,1.8249,0;-1.114,2.6909,0;-3.7435,3.8824,0;-2.7435,3.8809,0;3.7994,-1.485,0;4.1083,-2.436,0;3.1573,-2.745,0;-3.25,-.6287,0;-6.2792,-4.6605,0;.002,3.2579,0;

Duplicates CHEMBL5190244_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.sdf

Formula	C₃₁H₃₉N₇O₂
MW	541.7
InChIKey	ZMMJXKCWHMTACI-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	4.9833
PSA	107.42
MR	166.819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.83668
PM7_Total_Energy_ev	-6228.06686
PM7_Electronic_Energy_ev	-63296.97793
PM7_Dipole_Debye	2.99924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	571.24
PM7_COSMO_Volue_cubic_ang	673.58
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.6041938398756317
OPENEYE_Name	~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-1-[(1~{R})-1-methylpropyl]-7-(6-piperazin-1-yl-3-pyridyl)imidazo[1,5-a]pyridine-5-carboxamide
SMILES	c1cc(ncc1c2cc3c(ncn3c(c2)C(=O)NCc4c(cc([nH]c4=O)C)CCC)C(C)CC)N5CCNCC5
Canonical_SMILES	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n1cnc2[C@@H](CC)C)c1ccc(nc1)N1CCNCC1
InChI	1/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/f/h34,36H
InChI_3D	1S/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/t20-/m1/s1
AuxInfo	1/1/N:24,25,26,23,29,30,27,1,2,19,20,21,22,11,9,10,3,28,4,31,16,13,5,12,14,6,15,8,7,17,18,36,32,38,33,35,37,34,39,40/E:(10,11)(12,13)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s6;;;s5d9s10;s11;d13;d10;d11;s14;s15;;;s19;s20;s16;;;;s13;s14;s24s27;s25;s7s26s30;s3d8;d4s7;s4s6s15;s16s17;s19s20;s8s21s22;s18s28;d17;d18;s1;s2;s3;s4;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s38;/rC:-1.5144,-2.883,0;-2.3775,-3.3879,0;-2.3863,-1.3828,0;2.6938,.311,0;-1.5143,-1.8829,0;1.736,-1.0071,0;2.6938,-1.3184,0;-3.2495,-2.8878,0;.868,-1.5037,0;;-4.1146,1.3854,0;0,-1.0058,0;-3.2464,1.8817,0;-2.3796,1.3829,0;.868,.5079,0;-4.1161,.3802,0;-2.3811,.3777,0;.868,2.2579,0;-5.8562,-3.4081,0;-4.9801,-4.9054,0;-4.9887,-2.9005,0;-4.1126,-4.3978,0;-4.9843,-.116,0;-3.242,4.8817,0;4.9049,-1.6515,0;2.0517,-2.5784,0;-3.2449,2.8817,0;-.864,2.2579,0;-3.2435,3.8817,0;3.9538,-1.9605,0;3.0028,-2.2695,0;-3.2583,-1.8827,0;3.2858,-.5036,0;1.736,0,0;-3.2493,-.1287,0;-5.8476,-4.408,0;-4.1126,-3.3928,0;.002,2.7579,0;-1.5143,-.121,0;1.734,2.7579,0;-1.0806,-3.1317,0;-2.3754,-3.8879,0;-2.3862,-.8828,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;-4.5469,1.6367,0;-6.3479,-3.4987,0;-6.0304,-2.9394,0;-4.6568,-5.2868,0;-5.3,-5.2897,0;-5.313,-2.52,0;-4.671,-2.5144,0;-3.6203,-4.31,0;-3.9397,-4.867,0;-5.2324,.3181,0;-4.7362,-.5501,0;-5.4184,-.3641,0;-2.742,4.8809,0;-3.742,4.8824,0;-3.2413,5.3817,0;5.0594,-2.1271,0;4.7504,-1.176,0;5.3804,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;1.5762,-2.7329,0;-2.7449,2.8809,0;-3.7449,2.8824,0;-.614,1.8249,0;-1.114,2.6909,0;-3.7435,3.8824,0;-2.7435,3.8809,0;3.7994,-1.485,0;4.1083,-2.436,0;3.1573,-2.745,0;-3.25,-.6287,0;-6.2792,-4.6605,0;.002,3.2579,0;
Duplicates	CHEMBL5190244_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p0.sdf