CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188971_p0 (2530985)

Formula C₂₄H₃₃N₉O₂

MW 479.58

InChIKey JWCRFDJCAWSIKY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.94

logP 2.6652

PSA 115.4

MR 148.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.22439

PM7_Total_Energy_ev -5658.21486

PM7_Electronic_Energy_ev -53769.12753

PM7_Dipole_Debye 1.69951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 483.84

PM7_COSMO_Volue_cubic_ang 572.77

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 2.937636912325286

OPENEYE_Name ethyl (3~{R},5~{S})-3,5-dimethyl-4-[3-[6-[(1~{R},3~{R})-3-methylpiperazin-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

SMILES c1cc(ncc1c2c3c(cnc(n3)N4C(CN(CC4C)C(=O)OCC)C)[nH]n2)N5CCNC(C5)C

Canonical_SMILES CCOC(=O)N1C[C@H](C)N([C@@H](C1)C)c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CCN[C@@H](C1)C

InChI 1/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1

AuxInfo 1/1/N:23,20,21,22,24,1,2,12,13,3,4,14,15,16,17,18,19,5,7,9,8,6,10,11,30,25,26,27,29,28,31,33,32,34,35/E:(3,4)(13,14)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;s12;;;;s14;s15;s16;s17;s18;s19;;s23;s3d9;s4d10;d6s10;d8;s7s28;s12s17;s9s13s14;s10s18s19;s11s15s16;d11;s11s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:3.1126,-2.9868,0;3.4258,-3.9365,0;1.4632,-3.5253,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7542,-4.6845,0;-.868,-1.5137,0;-4.3381,-3.5237,0;4.3617,-6.7896,0;4.0469,-5.8351,0;2.3994,-6.3784,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.7141,-7.3329,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.6539,-9.0819,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;-6.9355,-4.0273,0;-6.0702,-3.5261,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;-3.4728,-3.0225,0;-4.3367,-4.5237,0;-5.2048,-3.0249,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;2.2192,-7.4037,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;-1.8661,-4.1305,0;-.9263,-3.789,0;-1.2254,-4.4297,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-2.3532,-.4299,0;-7.1861,-3.5946,0;-6.6849,-4.46,0;-7.3682,-4.2779,0;-5.8196,-3.9588,0;-6.3208,-3.0934,0;1.9803,.2786,0;3.8534,-8.0181,0;

Duplicates CHEMBL5188971_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.sdf

Formula	C₂₄H₃₃N₉O₂
MW	479.58
InChIKey	JWCRFDJCAWSIKY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.94
logP	2.6652
PSA	115.4
MR	148.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.22439
PM7_Total_Energy_ev	-5658.21486
PM7_Electronic_Energy_ev	-53769.12753
PM7_Dipole_Debye	1.69951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	483.84
PM7_COSMO_Volue_cubic_ang	572.77
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	2.937636912325286
OPENEYE_Name	ethyl (3~{R},5~{S})-3,5-dimethyl-4-[3-[6-[(1~{R},3~{R})-3-methylpiperazin-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILES	c1cc(ncc1c2c3c(cnc(n3)N4C(CN(CC4C)C(=O)OCC)C)[nH]n2)N5CCNC(C5)C
Canonical_SMILES	CCOC(=O)N1C[C@H](C)N([C@@H](C1)C)c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CCN[C@@H](C1)C
InChI	1/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
AuxInfo	1/1/N:23,20,21,22,24,1,2,12,13,3,4,14,15,16,17,18,19,5,7,9,8,6,10,11,30,25,26,27,29,28,31,33,32,34,35/E:(3,4)(13,14)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;s12;;;;s14;s15;s16;s17;s18;s19;;s23;s3d9;s4d10;d6s10;d8;s7s28;s12s17;s9s13s14;s10s18s19;s11s15s16;d11;s11s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:3.1126,-2.9868,0;3.4258,-3.9365,0;1.4632,-3.5253,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7542,-4.6845,0;-.868,-1.5137,0;-4.3381,-3.5237,0;4.3617,-6.7896,0;4.0469,-5.8351,0;2.3994,-6.3784,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.7141,-7.3329,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.6539,-9.0819,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;-6.9355,-4.0273,0;-6.0702,-3.5261,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;-3.4728,-3.0225,0;-4.3367,-4.5237,0;-5.2048,-3.0249,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;2.2192,-7.4037,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;-1.8661,-4.1305,0;-.9263,-3.789,0;-1.2254,-4.4297,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-2.3532,-.4299,0;-7.1861,-3.5946,0;-6.6849,-4.46,0;-7.3682,-4.2779,0;-5.8196,-3.9588,0;-6.3208,-3.0934,0;1.9803,.2786,0;3.8534,-8.0181,0;
Duplicates	CHEMBL5188971_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188971_p0.sdf