CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193053_p0_t0 (2535511)

Formula C₂₂H₂₇N₁₁O

MW 461.53

InChIKey MNLJSSFJNRETSW-JTUMEPBXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.24

logP 2.1539

PSA 134.47

MR 132.049

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.48516

PM7_Total_Energy_ev -5406.54507

PM7_Electronic_Energy_ev -50668.47293

PM7_Dipole_Debye 6.52252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 443.6

PM7_COSMO_Volue_cubic_ang 534.88

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.1379210111126357

OPENEYE_Name 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]-6-(1~{H}-triazol-5-yl)pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CCN(CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)c6cnn[nH]6

Canonical_SMILES CN1CCC(CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1cnn[nH]1

InChI 1/C22H27N11O/c1-22(6-7-22)28-19-18-16(5-10-32(20(18)34)17-12-23-30-29-17)26-21(27-19)25-14-11-24-33(13-14)15-3-8-31(2)9-4-15/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,23,29,30)(H2,25,26,27,28)/f/h25,28-29H

InChI_3D 1S/C22H27N11O/c1-22(6-7-22)28-19-18-16(5-10-32(20(18)34)17-12-23-30-29-17)26-21(27-19)25-14-11-24-33(13-14)15-3-8-31(2)9-4-15/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,23,29,30)(H2,25,26,27,28)

AuxInfo 1/1/N:21,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,8,4,7,12,9,20,23,24,32,25,26,33,28,27,31,30,29,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;d4;s4;d2;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;s2;d1;s6d9;d7s9;d23;s8s27;s3s19s24;s8s11s12;s17s18s22;s5s9;s7s20;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s28;s32;s33;/rC:-.0549,-2.0889,0;5.2517,1.0989,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;4.3394,1.5081,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;-1.7383,-6.8573,0;5.922,1.8431,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;5.4234,2.7117,0;4.4407,2.5034,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;.4202,-1.9329,0;5.355,.6097,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;4.0686,2.8374,0;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5193053_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.sdf

Formula	C₂₂H₂₇N₁₁O
MW	461.53
InChIKey	MNLJSSFJNRETSW-JTUMEPBXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.24
logP	2.1539
PSA	134.47
MR	132.049
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.48516
PM7_Total_Energy_ev	-5406.54507
PM7_Electronic_Energy_ev	-50668.47293
PM7_Dipole_Debye	6.52252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	443.6
PM7_COSMO_Volue_cubic_ang	534.88
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.1379210111126357
OPENEYE_Name	4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]-6-(1~{H}-triazol-5-yl)pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CCN(CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)c6cnn[nH]6
Canonical_SMILES	CN1CCC(CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1cnn[nH]1
InChI	1/C22H27N11O/c1-22(6-7-22)28-19-18-16(5-10-32(20(18)34)17-12-23-30-29-17)26-21(27-19)25-14-11-24-33(13-14)15-3-8-31(2)9-4-15/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,23,29,30)(H2,25,26,27,28)/f/h25,28-29H
InChI_3D	1S/C22H27N11O/c1-22(6-7-22)28-19-18-16(5-10-32(20(18)34)17-12-23-30-29-17)26-21(27-19)25-14-11-24-33(13-14)15-3-8-31(2)9-4-15/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,23,29,30)(H2,25,26,27,28)
AuxInfo	1/1/N:21,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,8,4,7,12,9,20,23,24,32,25,26,33,28,27,31,30,29,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;d4;s4;d2;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;s2;d1;s6d9;d7s9;d23;s8s27;s3s19s24;s8s11s12;s17s18s22;s5s9;s7s20;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s28;s32;s33;/rC:-.0549,-2.0889,0;5.2517,1.0989,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;4.3394,1.5081,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;-1.7383,-6.8573,0;5.922,1.8431,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;5.4234,2.7117,0;4.4407,2.5034,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;.4202,-1.9329,0;5.355,.6097,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;4.0686,2.8374,0;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5193053_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t0.sdf