CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192430_p7 (2534807)

Formula C₂₁H₂₄N₇O

MW 390.47

InChIKey BUAYUJMPGUYFPI-ZKPMKYJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.2707

PSA 94.24

MR 118.916

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.56949

PM7_Total_Energy_ev -4494.70248

PM7_Electronic_Energy_ev -39548.3598

PM7_Dipole_Debye 19.05224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.552

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 396.51

PM7_COSMO_Volue_cubic_ang 466.21

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 10.552

PM7_Energy_Gap_ev 6.826

PM7_Global_Hardness_ev 3.413

PM7_Global_Softness_ev 0.2929973630237328

PM7_Chemical_Potential_ev -7.139

PM7_Electronigativity_ev 7.139

PM7_Back_Donation_Energy_ev -0.85325

PM7_Electrophilicity_ev 7.466352329329036

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

SMILES c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH2+]CC5

Canonical_SMILES Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CC[NH2+]CC1)c(=O)n2C

InChI 1/C21H23N7O/c1-13-10-17-14(4-3-7-23-17)11-16(13)25-20-24-12-18-19(26-20)28(21(29)27(18)2)15-5-8-22-9-6-15/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,24,25,26)/p+1/fC21H24N7O/h22,25H/q+1

InChI_3D 1S/C21H23N7O/c1-13-10-17-14(4-3-7-23-17)11-16(13)25-20-24-12-18-19(26-20)28(21(29)27(18)2)15-5-8-22-9-6-15/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,24,25,26)/p+1

AuxInfo 1/1/N:20,21,1,2,15,16,5,17,18,4,3,6,8,7,19,11,9,10,12,13,14,25,22,23,28,24,26,27,29/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;;s15;s16;s15s16;s8;;d5s9;s6d13;d12s13;s17s18;s10s14s21;s12s14s19;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s25;s28;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;.0132,-3.0098,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.8606,-3.5076,0;;-1.7329,-3.0041,0;-.8638,-1.5013,0;-2.0716,-4.598,0;-5.1828,-3.4572,0;-3.8167,-2.3877,0;-5.8025,-2.6657,0;-4.4363,-1.5962,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-5.4324,-1.7312,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-.8653,-.5013,0;-2.5715,-5.4641,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;.4462,-3.2597,0;-5.0269,-3.9323,0;-5.6238,-3.6928,0;-3.4821,-2.0161,0;-3.3929,-2.653,0;-6.1359,-3.0382,0;-6.2278,-2.4028,0;-4.5894,-1.1202,0;-3.9946,-1.3619,0;-4.2095,-3.8139,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;-.0294,-4.9011,0;-.7726,-5.5703,0;-.0664,-5.6073,0;-5.9217,-1.6286,0;-1.2987,-.2519,0;-5.4144,-1.2315,0;

Duplicates CHEMBL5192430_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.sdf

Formula	C₂₁H₂₄N₇O
MW	390.47
InChIKey	BUAYUJMPGUYFPI-ZKPMKYJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.2707
PSA	94.24
MR	118.916
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.56949
PM7_Total_Energy_ev	-4494.70248
PM7_Electronic_Energy_ev	-39548.3598
PM7_Dipole_Debye	19.05224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.552
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	396.51
PM7_COSMO_Volue_cubic_ang	466.21
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	10.552
PM7_Energy_Gap_ev	6.826
PM7_Global_Hardness_ev	3.413
PM7_Global_Softness_ev	0.2929973630237328
PM7_Chemical_Potential_ev	-7.139
PM7_Electronigativity_ev	7.139
PM7_Back_Donation_Energy_ev	-0.85325
PM7_Electrophilicity_ev	7.466352329329036
OPENEYE_Name	7-methyl-2-[(7-methyl-6-quinolyl)amino]-9-piperidin-1-ium-4-yl-purin-8-one
SMILES	c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH2+]CC5
Canonical_SMILES	Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CC[NH2+]CC1)c(=O)n2C
InChI	1/C21H23N7O/c1-13-10-17-14(4-3-7-23-17)11-16(13)25-20-24-12-18-19(26-20)28(21(29)27(18)2)15-5-8-22-9-6-15/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,24,25,26)/p+1/fC21H24N7O/h22,25H/q+1
InChI_3D	1S/C21H23N7O/c1-13-10-17-14(4-3-7-23-17)11-16(13)25-20-24-12-18-19(26-20)28(21(29)27(18)2)15-5-8-22-9-6-15/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,24,25,26)/p+1
AuxInfo	1/1/N:20,21,1,2,15,16,5,17,18,4,3,6,8,7,19,11,9,10,12,13,14,25,22,23,28,24,26,27,29/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;;s15;s16;s15s16;s8;;d5s9;s6d13;d12s13;s17s18;s10s14s21;s12s14s19;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s25;s28;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;.0132,-3.0098,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.8606,-3.5076,0;;-1.7329,-3.0041,0;-.8638,-1.5013,0;-2.0716,-4.598,0;-5.1828,-3.4572,0;-3.8167,-2.3877,0;-5.8025,-2.6657,0;-4.4363,-1.5962,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-5.4324,-1.7312,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-.8653,-.5013,0;-2.5715,-5.4641,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;.4462,-3.2597,0;-5.0269,-3.9323,0;-5.6238,-3.6928,0;-3.4821,-2.0161,0;-3.3929,-2.653,0;-6.1359,-3.0382,0;-6.2278,-2.4028,0;-4.5894,-1.1202,0;-3.9946,-1.3619,0;-4.2095,-3.8139,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;-.0294,-4.9011,0;-.7726,-5.5703,0;-.0664,-5.6073,0;-5.9217,-1.6286,0;-1.2987,-.2519,0;-5.4144,-1.2315,0;
Duplicates	CHEMBL5192430_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192430_p7.sdf