CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187713_p7 (2529644)

Formula C₂₂H₂₇N₆O₃

MW 423.49

InChIKey FYAPZYKFPPXCKQ-JZFPSTQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.1593

PSA 87.13

MR 125.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.20941

PM7_Total_Energy_ev -5061.62154

PM7_Electronic_Energy_ev -42523.80372

PM7_Dipole_Debye 9.8748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -4.44

PM7_COSMO_Area_square_ang 441.82

PM7_COSMO_Volue_cubic_ang 490.1

PM7_Electron_Affinity_ev 4.44

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 6.414

PM7_Global_Hardness_ev 3.207

PM7_Global_Softness_ev 0.3118178983473651

PM7_Chemical_Potential_ev -7.647

PM7_Electronigativity_ev 7.647

PM7_Back_Donation_Energy_ev -0.80175

PM7_Electrophilicity_ev 9.117026660430309

OPENEYE_Name ~{N}-[4-methoxy-3-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3cn4c([nH+]3)ncc(c4)N5CCOCC5)OC

Canonical_SMILES COc1ccc(cc1c1cn2c([nH]1)ncc(c2)N1CCOCC1)NC(=O)N1CCCC1

InChI 1/C22H26N6O3/c1-30-20-5-4-16(24-22(29)27-6-2-3-7-27)12-18(20)19-15-28-14-17(13-23-21(28)25-19)26-8-10-31-11-9-26/h4-5,12-15H,2-3,6-11H2,1H3,(H,24,29)/p+1/fC22H27N6O3/h24-25H/q+1

InChI_3D 1S/C22H27N6O3/c1-30-20-5-4-16(24-22(29)27-6-2-3-7-27)12-18(20)19-15-28-14-17(13-23-21(28)25-19)26-8-10-31-11-9-26/h4-5,12-15,25H,2-3,6-11H2,1H3,(H,24,29)

AuxInfo 1/1/N:22,14,15,1,2,16,17,18,19,20,21,3,11,10,4,6,12,5,8,7,9,13,24,28,23,26,27,25,29,31,30/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;;;;d10s11;;;s14;s14;s15;;;s18;s19;;s8d9;s9d11;s4s9s10;s12s18s19;s13s16s17;s6s13;d13;s20s21;s7s22;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s28;s23;/rC:6.2909,.5113,0;5.791,-.3607,0;4.7858,1.3743,0;2.6938,1.3168,0;4.2858,.5023,0;5.7858,1.3744,0;4.7859,-.3697,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;5.7806,3.1064,0;7.4814,5.0613,0;6.6133,5.5608,0;7.2724,4.0834,0;5.8684,4.8913,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.7911,-2.1017,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;6.278,3.974,0;6.2832,2.2419,0;4.7806,3.1034,0;-2.6115,2.5034,0;4.2885,-1.2372,0;6.7909,.5136,0;6.0435,-.7922,0;4.5351,1.8069,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;7.6845,5.5182,0;7.9569,4.9067,0;6.2418,5.8954,0;6.9069,5.9655,0;7.7697,4.0316,0;7.2738,3.5834,0;5.4355,4.6411,0;5.5746,5.2958,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;5.2233,-1.8504,0;5.0424,-2.534,0;4.3588,-2.353,0;6.7832,2.2434,0;2.8483,-.7881,0;

Duplicates CHEMBL5187713_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.sdf

Formula	C₂₂H₂₇N₆O₃
MW	423.49
InChIKey	FYAPZYKFPPXCKQ-JZFPSTQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.1593
PSA	87.13
MR	125.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.20941
PM7_Total_Energy_ev	-5061.62154
PM7_Electronic_Energy_ev	-42523.80372
PM7_Dipole_Debye	9.8748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-4.44
PM7_COSMO_Area_square_ang	441.82
PM7_COSMO_Volue_cubic_ang	490.1
PM7_Electron_Affinity_ev	4.44
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	6.414
PM7_Global_Hardness_ev	3.207
PM7_Global_Softness_ev	0.3118178983473651
PM7_Chemical_Potential_ev	-7.647
PM7_Electronigativity_ev	7.647
PM7_Back_Donation_Energy_ev	-0.80175
PM7_Electrophilicity_ev	9.117026660430309
OPENEYE_Name	~{N}-[4-methoxy-3-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3cn4c([nH+]3)ncc(c4)N5CCOCC5)OC
Canonical_SMILES	COc1ccc(cc1c1cn2c([nH]1)ncc(c2)N1CCOCC1)NC(=O)N1CCCC1
InChI	1/C22H26N6O3/c1-30-20-5-4-16(24-22(29)27-6-2-3-7-27)12-18(20)19-15-28-14-17(13-23-21(28)25-19)26-8-10-31-11-9-26/h4-5,12-15H,2-3,6-11H2,1H3,(H,24,29)/p+1/fC22H27N6O3/h24-25H/q+1
InChI_3D	1S/C22H27N6O3/c1-30-20-5-4-16(24-22(29)27-6-2-3-7-27)12-18(20)19-15-28-14-17(13-23-21(28)25-19)26-8-10-31-11-9-26/h4-5,12-15,25H,2-3,6-11H2,1H3,(H,24,29)
AuxInfo	1/1/N:22,14,15,1,2,16,17,18,19,20,21,3,11,10,4,6,12,5,8,7,9,13,24,28,23,26,27,25,29,31,30/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;;;;d10s11;;;s14;s14;s15;;;s18;s19;;s8d9;s9d11;s4s9s10;s12s18s19;s13s16s17;s6s13;d13;s20s21;s7s22;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s28;s23;/rC:6.2909,.5113,0;5.791,-.3607,0;4.7858,1.3743,0;2.6938,1.3168,0;4.2858,.5023,0;5.7858,1.3744,0;4.7859,-.3697,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;5.7806,3.1064,0;7.4814,5.0613,0;6.6133,5.5608,0;7.2724,4.0834,0;5.8684,4.8913,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.7911,-2.1017,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;6.278,3.974,0;6.2832,2.2419,0;4.7806,3.1034,0;-2.6115,2.5034,0;4.2885,-1.2372,0;6.7909,.5136,0;6.0435,-.7922,0;4.5351,1.8069,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;7.6845,5.5182,0;7.9569,4.9067,0;6.2418,5.8954,0;6.9069,5.9655,0;7.7697,4.0316,0;7.2738,3.5834,0;5.4355,4.6411,0;5.5746,5.2958,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;5.2233,-1.8504,0;5.0424,-2.534,0;4.3588,-2.353,0;6.7832,2.2434,0;2.8483,-.7881,0;
Duplicates	CHEMBL5187713_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187713_p7.sdf