CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196848_p7 (2539688)

Formula C₂₁H₂₅N₈O

MW 405.48

InChIKey QHQYJOFNJZOTQM-VCLDKLNZNA-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 1.45

logP 2.617

PSA 94.96

MR 121.612

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.04174

PM7_Total_Energy_ev -4694.56637

PM7_Electronic_Energy_ev -43539.66649

PM7_Dipole_Debye 8.61642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.043

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 385.81

PM7_COSMO_Volue_cubic_ang 477.93

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 11.043

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 8.23867878722486

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

SMILES c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2nccnc2cc1C)C

InChI 1/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/p+1/fC21H25N8O/h25,27H/q+1

InChI_3D 1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/p+1

AuxInfo 1/1/N:19,21,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,22,23,24,29,25,28,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;;s3d7;s4d8;s5d12;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:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;.013,-4.0155,0;;1.7358,0,0;1.7371,-1.0057,0;-.8608,-4.5132,0;0,-1.0057,0;-1.733,-4.0097,0;-.8639,-2.5069,0;-2.0718,-5.6036,0;-5.183,-4.4626,0;-3.8168,-3.3932,0;-5.8026,-3.6711,0;-4.4364,-2.6017,0;-4.1932,-4.3197,0;-.8675,.4975,0;-.4012,-6.2414,0;-7.1452,-2.3777,0;2.6012,.5067,0;2.6038,-1.5046,0;.0072,-3.0098,0;-1.7291,-3.0097,0;-1.0704,-5.4982,0;-2.4815,-4.6836,0;-5.4324,-2.7366,0;-.8653,-1.5069,0;-2.5718,-6.4697,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;.4461,-4.2655,0;-5.0271,-4.9377,0;-5.624,-4.6982,0;-3.4822,-3.0216,0;-3.393,-3.6586,0;-6.1361,-4.0437,0;-6.2279,-3.4082,0;-4.5895,-2.1257,0;-3.9947,-2.3674,0;-4.2097,-4.8194,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.7728,-6.5759,0;-.0297,-5.9068,0;-.0667,-6.613,0;-7.2478,-2.8671,0;-7.0427,-1.8884,0;-7.6346,-2.2752,0;-1.2987,-1.2575,0;-5.4145,-2.2369,0;

Duplicates CHEMBL5196848_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.sdf

Formula	C₂₁H₂₅N₈O
MW	405.48
InChIKey	QHQYJOFNJZOTQM-VCLDKLNZNA-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	1.45
logP	2.617
PSA	94.96
MR	121.612
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.04174
PM7_Total_Energy_ev	-4694.56637
PM7_Electronic_Energy_ev	-43539.66649
PM7_Dipole_Debye	8.61642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.043
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	385.81
PM7_COSMO_Volue_cubic_ang	477.93
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	11.043
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	8.23867878722486
OPENEYE_Name	7-methyl-9-(1-methylpiperidin-1-ium-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILES	c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2nccnc2cc1C)C
InChI	1/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/p+1/fC21H25N8O/h25,27H/q+1
InChI_3D	1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/p+1
AuxInfo	1/1/N:19,21,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,22,23,24,29,25,28,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;;s3d7;s4d8;s5d12;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:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;.013,-4.0155,0;;1.7358,0,0;1.7371,-1.0057,0;-.8608,-4.5132,0;0,-1.0057,0;-1.733,-4.0097,0;-.8639,-2.5069,0;-2.0718,-5.6036,0;-5.183,-4.4626,0;-3.8168,-3.3932,0;-5.8026,-3.6711,0;-4.4364,-2.6017,0;-4.1932,-4.3197,0;-.8675,.4975,0;-.4012,-6.2414,0;-7.1452,-2.3777,0;2.6012,.5067,0;2.6038,-1.5046,0;.0072,-3.0098,0;-1.7291,-3.0097,0;-1.0704,-5.4982,0;-2.4815,-4.6836,0;-5.4324,-2.7366,0;-.8653,-1.5069,0;-2.5718,-6.4697,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;.4461,-4.2655,0;-5.0271,-4.9377,0;-5.624,-4.6982,0;-3.4822,-3.0216,0;-3.393,-3.6586,0;-6.1361,-4.0437,0;-6.2279,-3.4082,0;-4.5895,-2.1257,0;-3.9947,-2.3674,0;-4.2097,-4.8194,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.7728,-6.5759,0;-.0297,-5.9068,0;-.0667,-6.613,0;-7.2478,-2.8671,0;-7.0427,-1.8884,0;-7.6346,-2.2752,0;-1.2987,-1.2575,0;-5.4145,-2.2369,0;
Duplicates	CHEMBL5196848_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p7.sdf