CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186341_p0 (2528187)

Formula C₂₃H₃₁N₉O₂

MW 465.56

InChIKey SCHRCCHASZMVAB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.4

logP 1.8379

PSA 106.61

MR 143.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.65942

PM7_Total_Energy_ev -5507.77522

PM7_Electronic_Energy_ev -51131.38812

PM7_Dipole_Debye 1.48666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 465.84

PM7_COSMO_Volue_cubic_ang 549.67

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 2.9074667044488525

OPENEYE_Name methyl (3~{R},5~{S})-3,5-dimethyl-4-[3-[6-(4-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)OC)C)[nH]n2)N5CCN(CC5)C

Canonical_SMILES COC(=O)N1C[C@H](C)N([C@@H](C1)C)c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CCN(CC1)C

InChI 1/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/t15-,16+

AuxInfo 1/1/N:20,21,22,23,1,2,14,15,12,13,3,4,16,17,18,19,5,7,9,8,6,10,11,24,25,26,28,27,32,29,31,30,33,34/E:(1,2)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;;s12;s13;;;s16;s17;s18;s19;;;s3d9;s4d10;d6s10;d8;s7s27;s9s12s13;s10s18s19;s11s16s17;s14s15s22;d11;s11s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:1.4667,-3.5215,0;1.7715,-4.4739,0;3.1177,-2.9878,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7544,-4.6844,0;-.868,-1.5137,0;-4.3381,-3.5237,0;2.3847,-6.3751,0;4.037,-5.8464,0;2.6911,-7.3324,0;4.3433,-6.8036,0;-3.477,-2.0225,0;-2.6075,-3.5236,0;-2.6072,-1.5187,0;-1.7377,-3.0199,0;-1.9685,-.7493,0;-1.3962,-3.9597,0;3.9767,-8.5038,0;-5.202,-5.0249,0;3.4325,-3.9424,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.0592,-5.6368,0;-1.7333,-2.0149,0;-3.4728,-3.0225,0;3.6719,-7.5514,0;-5.2048,-3.0249,0;-4.3367,-4.5237,0;.9777,-3.4168,0;1.4358,-4.8445,0;3.4517,-2.6158,0;0,.5,0;2.0794,-5.9792,0;1.942,-6.6075,0;4.5324,-5.7785,0;4.0557,-5.3467,0;2.1955,-7.3988,0;2.6695,-7.8319,0;4.6509,-7.1978,0;4.7854,-6.57,0;-3.9691,-2.1109,0;-3.6491,-1.553,0;-2.2859,-3.9065,0;-2.929,-3.9065,0;-2.9299,-1.1367,0;-1.2451,-2.9342,0;-2.3532,-.4299,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-.9263,-3.789,0;-1.8661,-4.1305,0;-1.2254,-4.4297,0;3.5004,-8.6562,0;4.4529,-8.3514,0;4.129,-8.98,0;-4.9514,-5.4575,0;-5.4526,-4.5922,0;-5.6347,-5.2755,0;1.9803,.2786,0;

Duplicates CHEMBL5186341_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.sdf

Formula	C₂₃H₃₁N₉O₂
MW	465.56
InChIKey	SCHRCCHASZMVAB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.4
logP	1.8379
PSA	106.61
MR	143.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.65942
PM7_Total_Energy_ev	-5507.77522
PM7_Electronic_Energy_ev	-51131.38812
PM7_Dipole_Debye	1.48666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	465.84
PM7_COSMO_Volue_cubic_ang	549.67
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	2.9074667044488525
OPENEYE_Name	methyl (3~{R},5~{S})-3,5-dimethyl-4-[3-[6-(4-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)OC)C)[nH]n2)N5CCN(CC5)C
Canonical_SMILES	COC(=O)N1C[C@H](C)N([C@@H](C1)C)c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CCN(CC1)C
InChI	1/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/t15-,16+
AuxInfo	1/1/N:20,21,22,23,1,2,14,15,12,13,3,4,16,17,18,19,5,7,9,8,6,10,11,24,25,26,28,27,32,29,31,30,33,34/E:(1,2)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;;s12;s13;;;s16;s17;s18;s19;;;s3d9;s4d10;d6s10;d8;s7s27;s9s12s13;s10s18s19;s11s16s17;s14s15s22;d11;s11s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:1.4667,-3.5215,0;1.7715,-4.4739,0;3.1177,-2.9878,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7544,-4.6844,0;-.868,-1.5137,0;-4.3381,-3.5237,0;2.3847,-6.3751,0;4.037,-5.8464,0;2.6911,-7.3324,0;4.3433,-6.8036,0;-3.477,-2.0225,0;-2.6075,-3.5236,0;-2.6072,-1.5187,0;-1.7377,-3.0199,0;-1.9685,-.7493,0;-1.3962,-3.9597,0;3.9767,-8.5038,0;-5.202,-5.0249,0;3.4325,-3.9424,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.0592,-5.6368,0;-1.7333,-2.0149,0;-3.4728,-3.0225,0;3.6719,-7.5514,0;-5.2048,-3.0249,0;-4.3367,-4.5237,0;.9777,-3.4168,0;1.4358,-4.8445,0;3.4517,-2.6158,0;0,.5,0;2.0794,-5.9792,0;1.942,-6.6075,0;4.5324,-5.7785,0;4.0557,-5.3467,0;2.1955,-7.3988,0;2.6695,-7.8319,0;4.6509,-7.1978,0;4.7854,-6.57,0;-3.9691,-2.1109,0;-3.6491,-1.553,0;-2.2859,-3.9065,0;-2.929,-3.9065,0;-2.9299,-1.1367,0;-1.2451,-2.9342,0;-2.3532,-.4299,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-.9263,-3.789,0;-1.8661,-4.1305,0;-1.2254,-4.4297,0;3.5004,-8.6562,0;4.4529,-8.3514,0;4.129,-8.98,0;-4.9514,-5.4575,0;-5.4526,-4.5922,0;-5.6347,-5.2755,0;1.9803,.2786,0;
Duplicates	CHEMBL5186341_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186341_p0.sdf