CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198162_p7 (2541073)

Formula C₂₁H₂₅N₈O

MW 405.48

InChIKey IWUSAMFKHBZSJS-SQSUAZDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.617

PSA 94.96

MR 121.612

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.0972

PM7_Total_Energy_ev -4693.56674

PM7_Electronic_Energy_ev -41985.81708

PM7_Dipole_Debye 19.09409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 409.88

PM7_COSMO_Volue_cubic_ang 482.16

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 7.7669805975521955

OPENEYE_Name 7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(1-methylpiperidin-1-ium-4-yl)purin-8-one

SMILES c1cnnc2c1cc(c(c2)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2ccnnc2cc1C)C

InChI 1/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/p+1/fC21H25N8O/h24,27H/q+1

InChI_3D 1S/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/p+1

AuxInfo 1/1/N:19,21,20,1,14,15,4,16,17,3,2,5,7,6,18,10,8,9,11,12,13,22,23,29,25,24,28,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;s3;d3s6;d5;s2d7;s9;;;;;s14;s15;s14s15;s7;;;s5d12;s4;s8d23;d11s12;s9s13s20;s11s13s18;s16s17s21;s10s12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;s28;/rC:2.6038,-.4989,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;.013,-3.0098,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;-.8608,-3.5075,0;;-1.733,-3.004,0;-.8639,-1.5012,0;-2.0718,-4.5979,0;-5.183,-3.4569,0;-3.8168,-2.3875,0;-5.8026,-2.6654,0;-4.4364,-1.596,0;-4.1932,-3.314,0;-.8675,1.5032,0;-.4012,-5.2357,0;-7.1452,-1.372,0;.0072,-2.0041,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7291,-2.004,0;-1.0704,-4.4925,0;-2.4815,-3.6779,0;-5.4324,-1.7309,0;-.8653,-.5012,0;-2.5718,-5.464,0;2.6037,-.9989,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;.4461,-3.2598,0;-5.0271,-3.932,0;-5.624,-3.6925,0;-3.4822,-2.0159,0;-3.393,-2.6529,0;-6.1361,-3.038,0;-6.2279,-2.4025,0;-4.5895,-1.12,0;-3.9947,-1.3617,0;-4.2097,-3.8137,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7728,-5.5702,0;-.0297,-4.9011,0;-.0667,-5.6073,0;-7.2478,-1.8614,0;-7.0427,-.8827,0;-7.6346,-1.2695,0;-1.2987,-.2518,0;-5.4145,-1.2312,0;

Duplicates CHEMBL5198162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.sdf

Formula	C₂₁H₂₅N₈O
MW	405.48
InChIKey	IWUSAMFKHBZSJS-SQSUAZDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.617
PSA	94.96
MR	121.612
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.0972
PM7_Total_Energy_ev	-4693.56674
PM7_Electronic_Energy_ev	-41985.81708
PM7_Dipole_Debye	19.09409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	409.88
PM7_COSMO_Volue_cubic_ang	482.16
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	7.7669805975521955
OPENEYE_Name	7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(1-methylpiperidin-1-ium-4-yl)purin-8-one
SMILES	c1cnnc2c1cc(c(c2)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2ccnnc2cc1C)C
InChI	1/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/p+1/fC21H25N8O/h24,27H/q+1
InChI_3D	1S/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/p+1
AuxInfo	1/1/N:19,21,20,1,14,15,4,16,17,3,2,5,7,6,18,10,8,9,11,12,13,22,23,29,25,24,28,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;s3;d3s6;d5;s2d7;s9;;;;;s14;s15;s14s15;s7;;;s5d12;s4;s8d23;d11s12;s9s13s20;s11s13s18;s16s17s21;s10s12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;s28;/rC:2.6038,-.4989,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;.013,-3.0098,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;-.8608,-3.5075,0;;-1.733,-3.004,0;-.8639,-1.5012,0;-2.0718,-4.5979,0;-5.183,-3.4569,0;-3.8168,-2.3875,0;-5.8026,-2.6654,0;-4.4364,-1.596,0;-4.1932,-3.314,0;-.8675,1.5032,0;-.4012,-5.2357,0;-7.1452,-1.372,0;.0072,-2.0041,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7291,-2.004,0;-1.0704,-4.4925,0;-2.4815,-3.6779,0;-5.4324,-1.7309,0;-.8653,-.5012,0;-2.5718,-5.464,0;2.6037,-.9989,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;.4461,-3.2598,0;-5.0271,-3.932,0;-5.624,-3.6925,0;-3.4822,-2.0159,0;-3.393,-2.6529,0;-6.1361,-3.038,0;-6.2279,-2.4025,0;-4.5895,-1.12,0;-3.9947,-1.3617,0;-4.2097,-3.8137,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7728,-5.5702,0;-.0297,-4.9011,0;-.0667,-5.6073,0;-7.2478,-1.8614,0;-7.0427,-.8827,0;-7.6346,-1.2695,0;-1.2987,-.2518,0;-5.4145,-1.2312,0;
Duplicates	CHEMBL5198162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p7.sdf