CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193495_p0 (2535994)

Formula C₂₃H₃₀N₈O

MW 434.54

InChIKey SVYJELIEHCKTGR-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.3815

PSA 92.9

MR 129.533

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.01551

PM7_Total_Energy_ev -5012.02824

PM7_Electronic_Energy_ev -47220.08599

PM7_Dipole_Debye 2.26487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 437.43

PM7_COSMO_Volue_cubic_ang 524.68

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.4101156258165664

OPENEYE_Name 6-cyclopropyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CCN(CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C6CC6

Canonical_SMILES CN1CCC(CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C1CC1

InChI 1/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/f/h25,28H

InChI_3D 1S/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)

AuxInfo 1/1/N:22,23,11,12,15,16,8,13,14,17,18,9,1,2,4,20,19,5,3,6,10,7,21,24,30,25,26,31,29,28,27,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;;s15;s16;s15s16;s11s12;s13s14;s21;;d1;s5d7;d6s7;s2s19s24;s9s10s20;s17s18s23;s4s7;s6s21;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s30;s31;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;5.6336,1.1165,0;5.9757,2.0561,0;.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;4.9888,1.8833,0;.0019,3.7635,0;-.6415,2.9979,0;-1.7383,-6.8573,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-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;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;6.0666,.8666,0;5.3124,.7332,0;5.9761,2.5561,0;6.468,1.9691,0;.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;4.818,2.3532,0;-.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;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5193495_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.sdf

Formula	C₂₃H₃₀N₈O
MW	434.54
InChIKey	SVYJELIEHCKTGR-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.3815
PSA	92.9
MR	129.533
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.01551
PM7_Total_Energy_ev	-5012.02824
PM7_Electronic_Energy_ev	-47220.08599
PM7_Dipole_Debye	2.26487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	437.43
PM7_COSMO_Volue_cubic_ang	524.68
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.4101156258165664
OPENEYE_Name	6-cyclopropyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CCN(CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C6CC6
Canonical_SMILES	CN1CCC(CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C1CC1
InChI	1/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/f/h25,28H
InChI_3D	1S/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)
AuxInfo	1/1/N:22,23,11,12,15,16,8,13,14,17,18,9,1,2,4,20,19,5,3,6,10,7,21,24,30,25,26,31,29,28,27,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;;s15;s16;s15s16;s11s12;s13s14;s21;;d1;s5d7;d6s7;s2s19s24;s9s10s20;s17s18s23;s4s7;s6s21;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s30;s31;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;5.6336,1.1165,0;5.9757,2.0561,0;.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;4.9888,1.8833,0;.0019,3.7635,0;-.6415,2.9979,0;-1.7383,-6.8573,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-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;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;6.0666,.8666,0;5.3124,.7332,0;5.9761,2.5561,0;6.468,1.9691,0;.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;4.818,2.3532,0;-.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;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5193495_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p0.sdf