CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196755_p0 (2539579)

Formula C₂₂H₃₀N₈O

MW 422.53

InChIKey KRRNWAQIPCYHMU-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 1.74

logP 2.9721

PSA 92.9

MR 126.84

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.7941

PM7_Total_Energy_ev -4890.27464

PM7_Electronic_Energy_ev -45249.10868

PM7_Dipole_Debye 4.46868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 429.79

PM7_COSMO_Volue_cubic_ang 517.03

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.445733464566929

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

SMILES c1c(cn(n1)C2CCN(C(C2)C)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C

Canonical_SMILES CN1CC[C@@H](C[C@H]1C)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C

InChI 1/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/f/h24,27H

InChI_3D 1S/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/t14-,16+/m1/s1

AuxInfo 1/1/N:19,20,22,21,13,8,11,12,15,9,14,1,2,17,4,16,5,3,6,10,7,18,23,29,24,25,30,28,27,26,31/E:(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s13s14;s14;s11s12;s17;s18;;;d1;s5d7;d6s7;s2s16s23;s9s10s21;s15s17s22;s4s7;s6s18;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;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;.3439,4.7052,0;-.641,4.5319,0;1.5021,-5.0121,0;-.2289,-4.8954,0;1.4345,-6.015,0;.6701,-4.4574,0;-.2966,-5.8983,0;.0019,3.7635,0;-1.0107,-7.496,0;-.6415,2.9979,0;4.3394,1.5081,0;.4675,-7.4609,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;.5348,-6.4632,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;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;1.7035,-4.5544,0;1.9877,-5.1314,0;-.7261,-4.9484,0;-.367,-4.4148,0;1.9315,-5.9606,0;1.5754,-6.4948,0;1.0162,-4.0965,0;-.7818,-5.7776,0;-.5542,-7.7,0;-1.4672,-7.2919,0;-1.2147,-7.9524,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;.9664,-7.4946,0;-.0314,-7.4273,0;.4339,-7.9598,0;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5196755_p0;CHEMBL5200601_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.sdf

Formula	C₂₂H₃₀N₈O
MW	422.53
InChIKey	KRRNWAQIPCYHMU-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	1.74
logP	2.9721
PSA	92.9
MR	126.84
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.7941
PM7_Total_Energy_ev	-4890.27464
PM7_Electronic_Energy_ev	-45249.10868
PM7_Dipole_Debye	4.46868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	429.79
PM7_COSMO_Volue_cubic_ang	517.03
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.445733464566929
OPENEYE_Name	2-[[1-[(1~{S},2~{R},4~{S})-1,2-dimethyl-4-piperidyl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CCN(C(C2)C)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C
Canonical_SMILES	CN1CC[C@@H](C[C@H]1C)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C
InChI	1/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/f/h24,27H
InChI_3D	1S/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/t14-,16+/m1/s1
AuxInfo	1/1/N:19,20,22,21,13,8,11,12,15,9,14,1,2,17,4,16,5,3,6,10,7,18,23,29,24,25,30,28,27,26,31/E:(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s13s14;s14;s11s12;s17;s18;;;d1;s5d7;d6s7;s2s16s23;s9s10s21;s15s17s22;s4s7;s6s18;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;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;.3439,4.7052,0;-.641,4.5319,0;1.5021,-5.0121,0;-.2289,-4.8954,0;1.4345,-6.015,0;.6701,-4.4574,0;-.2966,-5.8983,0;.0019,3.7635,0;-1.0107,-7.496,0;-.6415,2.9979,0;4.3394,1.5081,0;.4675,-7.4609,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;.5348,-6.4632,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;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;1.7035,-4.5544,0;1.9877,-5.1314,0;-.7261,-4.9484,0;-.367,-4.4148,0;1.9315,-5.9606,0;1.5754,-6.4948,0;1.0162,-4.0965,0;-.7818,-5.7776,0;-.5542,-7.7,0;-1.4672,-7.2919,0;-1.2147,-7.9524,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;.9664,-7.4946,0;-.0314,-7.4273,0;.4339,-7.9598,0;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5196755_p0;CHEMBL5200601_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p0.sdf