CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191035_p7 (2533310)

Formula C₂₄H₂₉N₁₀O

MW 473.56

InChIKey DDQTUBYTBBXGML-LBPMHHMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.12

logP 3.04

PSA 119.88

MR 138.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.21427

PM7_Total_Energy_ev -5487.06291

PM7_Electronic_Energy_ev -52468.44717

PM7_Dipole_Debye 29.87408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.616

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 460.86

PM7_COSMO_Volue_cubic_ang 559.22

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 10.616

PM7_Energy_Gap_ev 6.461

PM7_Global_Hardness_ev 3.2305

PM7_Global_Softness_ev 0.3095496053242532

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.807625

PM7_Electrophilicity_ev 8.44228606252902

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

SMILES c1c(cncn1)n2ccc3c(c2=O)c(nc(n3)Nc4cnn(c4)C5CC[NH+](CC5)C)NC6(CC6)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1cncnc1

InChI 1/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)/p+1/fC24H29N10O/h28,31-32H/q+1

InChI_3D 1S/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:23,24,17,18,12,15,16,19,20,13,3,1,2,4,5,8,21,7,9,6,10,14,11,22,25,26,27,33,28,29,34,32,31,30,35/E:(3,4)(6,7)(8,9)(12,13)(25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s3d4;d6;s6;;s9;d12;s6;;s15;;;s17;s18;s17s18;s15s16;s22;;s1d5;d2s5;d3;s9d11;d10s11;s4s21s27;s7s13s14;s19s20s24;s8s11;s10s22;d14;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s33;s34;s32;/rC:4.3405,2.5132,0;5.2062,1.0096,0;-.0549,-2.0889,0;-1.6725,-2.0921,0;6.0753,2.5113,0;1.7358,1.0057,0;4.3394,1.5081,0;-.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;-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;-2.8393,-7.2739,0;5.2085,3.0198,0;6.0742,1.5062,0;-.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;3.9071,2.7625,0;5.2057,.5096,0;.4202,-1.9329,0;-2.1483,-1.9383,0;6.5093,2.7596,0;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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5191035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.sdf

Formula	C₂₄H₂₉N₁₀O
MW	473.56
InChIKey	DDQTUBYTBBXGML-LBPMHHMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.12
logP	3.04
PSA	119.88
MR	138.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.21427
PM7_Total_Energy_ev	-5487.06291
PM7_Electronic_Energy_ev	-52468.44717
PM7_Dipole_Debye	29.87408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.616
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	460.86
PM7_COSMO_Volue_cubic_ang	559.22
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	10.616
PM7_Energy_Gap_ev	6.461
PM7_Global_Hardness_ev	3.2305
PM7_Global_Softness_ev	0.3095496053242532
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.807625
PM7_Electrophilicity_ev	8.44228606252902
OPENEYE_Name	4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cncn1)n2ccc3c(c2=O)c(nc(n3)Nc4cnn(c4)C5CC[NH+](CC5)C)NC6(CC6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1cncnc1
InChI	1/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)/p+1/fC24H29N10O/h28,31-32H/q+1
InChI_3D	1S/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:23,24,17,18,12,15,16,19,20,13,3,1,2,4,5,8,21,7,9,6,10,14,11,22,25,26,27,33,28,29,34,32,31,30,35/E:(3,4)(6,7)(8,9)(12,13)(25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s3d4;d6;s6;;s9;d12;s6;;s15;;;s17;s18;s17s18;s15s16;s22;;s1d5;d2s5;d3;s9d11;d10s11;s4s21s27;s7s13s14;s19s20s24;s8s11;s10s22;d14;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s33;s34;s32;/rC:4.3405,2.5132,0;5.2062,1.0096,0;-.0549,-2.0889,0;-1.6725,-2.0921,0;6.0753,2.5113,0;1.7358,1.0057,0;4.3394,1.5081,0;-.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;-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;-2.8393,-7.2739,0;5.2085,3.0198,0;6.0742,1.5062,0;-.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;3.9071,2.7625,0;5.2057,.5096,0;.4202,-1.9329,0;-2.1483,-1.9383,0;6.5093,2.7596,0;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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5191035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191035_p7.sdf