CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193053_p0_t1 (2535512)

Formula C₂₂H₂₈N₁₁O

MW 462.54

InChIKey MNLJSSFJNRETSW-LROKNIRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.24

logP 2.3681

PSA 135.67

MR 133.012

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 313.50247

PM7_Total_Energy_ev -5412.94679

PM7_Electronic_Energy_ev -50207.10176

PM7_Dipole_Debye 31.77704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 458.37

PM7_COSMO_Volue_cubic_ang 540.3

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 6.406

PM7_Global_Hardness_ev 3.203

PM7_Global_Softness_ev 0.3122073056509522

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.80075

PM7_Electrophilicity_ev 8.169022166718701

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

SMILES c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)c6cn[nH]n6

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1n[nH]nc1

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)/p+1/fC22H28N11O/h25,28,30-31H/q+1

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)/p+1

AuxInfo 1/1/N:21,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,7,4,8,12,9,20,24,23,31,25,27,32,26,28,33,30,29,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;d4;s2;s4;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;d1;d2;s6d9;d7;d8s9;s24s26;s3s19s23;s7s11s12;s5s9;s8s20;s17s18s22;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;s31;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;4.3394,1.5081,0;.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;-.3581,-3.0422,0;5.922,1.8431,0;.8679,-.4978,0;4.4407,2.5034,0;0,1.0057,0;5.4234,2.7117,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,3.2635,0;-1.8084,-5.8598,0;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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;5.6275,3.1682,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5193053_p0_t1;CHEMBL5193053_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.sdf

Formula	C₂₂H₂₈N₁₁O
MW	462.54
InChIKey	MNLJSSFJNRETSW-LROKNIRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.24
logP	2.3681
PSA	135.67
MR	133.012
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	313.50247
PM7_Total_Energy_ev	-5412.94679
PM7_Electronic_Energy_ev	-50207.10176
PM7_Dipole_Debye	31.77704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	458.37
PM7_COSMO_Volue_cubic_ang	540.3
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	6.406
PM7_Global_Hardness_ev	3.203
PM7_Global_Softness_ev	0.3122073056509522
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.80075
PM7_Electrophilicity_ev	8.169022166718701
OPENEYE_Name	4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]-6-(2~{H}-triazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)c6cn[nH]n6
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1n[nH]nc1
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)/p+1/fC22H28N11O/h25,28,30-31H/q+1
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)/p+1
AuxInfo	1/1/N:21,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,7,4,8,12,9,20,24,23,31,25,27,32,26,28,33,30,29,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;d4;s2;s4;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;d1;d2;s6d9;d7;d8s9;s24s26;s3s19s23;s7s11s12;s5s9;s8s20;s17s18s22;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;s31;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;4.3394,1.5081,0;.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;-.3581,-3.0422,0;5.922,1.8431,0;.8679,-.4978,0;4.4407,2.5034,0;0,1.0057,0;5.4234,2.7117,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,3.2635,0;-1.8084,-5.8598,0;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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;5.6275,3.1682,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5193053_p0_t1;CHEMBL5193053_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193053_p0_t1.sdf