CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190644_p7 (2532893)

Formula C₂₅H₂₈N₇O₃

MW 474.54

InChIKey HDVFOUJUARLQJK-UKVJXWEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.6711

PSA 109.55

MR 135.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.61385

PM7_Total_Energy_ev -5628.56659

PM7_Electronic_Energy_ev -50354.55765

PM7_Dipole_Debye 33.61763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.524

PM7_LUMO_Energy_ev -5.036

PM7_COSMO_Area_square_ang 470.04

PM7_COSMO_Volue_cubic_ang 551.48

PM7_Electron_Affinity_ev 5.036

PM7_Ionization_Energy_ev 10.524

PM7_Energy_Gap_ev 5.488

PM7_Global_Hardness_ev 2.744

PM7_Global_Softness_ev 0.36443148688046645

PM7_Chemical_Potential_ev -7.78

PM7_Electronigativity_ev 7.78

PM7_Back_Donation_Energy_ev -0.686

PM7_Electrophilicity_ev 11.029227405247813

OPENEYE_Name ~{N}-imidazo[1,2-b]pyridazin-1-ium-3-yl-6-methoxy-2-(1-methyl-2-oxo-1-azaspiro[4.5]decan-8-yl)indazole-5-carboxamide

SMILES c1c2cn(nc2cc(c1C(=O)Nc3c[nH+]c4n3nccc4)OC)C5CCC6(CCC(=O)N6C)CC5

Canonical_SMILES COc1cc2nn(cc2cc1C(=O)Nc1c[nH]c2n1nccc2)[C@@H]1CC[C@@]2(CC1)CCC(=O)N2C

InChI 1/C25H27N7O3/c1-30-23(33)7-10-25(30)8-5-17(6-9-25)31-15-16-12-18(20(35-2)13-19(16)29-31)24(34)28-22-14-26-21-4-3-11-27-32(21)22/h3-4,11-15,17H,5-10H2,1-2H3,(H,28,34)/p+1/fC25H28N7O3/h26,28H/q+1

InChI_3D 1S/C25H28N7O3/c1-30-23(33)7-10-25(30)8-5-17(6-9-25)31-15-16-12-18(20(35-2)13-19(16)29-31)24(34)28-22-14-26-21-4-3-11-27-32(21)22/h3-4,11-15,17,26H,5-10H2,1-2H3,(H,28,34)/t17-,25-

AuxInfo 1/1/N:24,25,12,11,18,19,16,20,21,17,13,1,2,3,4,5,22,6,7,8,10,9,14,15,23,26,28,32,27,31,29,30,33,34,35/E:(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d1;s2s5;d2s6;d3;;s10;d11;s12;;s6;s14;s16;;;s18;s19;s18s19;s17s20s21;;;s3d10;d7;d13;s4s22s27;s9s10s28;s14s23s24;s9s15;d14;d15;s8s25;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s32;s26;/rC:-3.8307,-1.9227,0;-2.5336,-3.4604,0;-7.9649,-3.4842,0;-2.3156,-.8872,0;-2.847,-1.7427,0;-4.1731,-2.863,0;-2.1976,-2.5125,0;-3.5246,-3.6318,0;-7.5245,-2.5785,0;-9.1385,-2.3536,0;-9.995,-1.8266,0;-9.9552,-.8217,0;-9.0677,-.3485,0;3.575,-.5016,0;-5.8962,-3.1689,0;3.57,.5074,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;2.0197,-.0049,0;2.0847,-2.4853,0;-4.8518,-4.7447,0;-8.9623,-3.3451,0;-1.265,-2.1326,0;-8.22,-.8802,0;-1.3377,-1.1283,0;-8.2498,-1.8797,0;2.617,-.8182,0;-6.5399,-2.4036,0;4.3869,-1.0853,0;-6.2371,-4.109,0;-3.8669,-4.5714,0;-4.1533,-1.5407,0;-2.2113,-3.8425,0;-7.7297,-3.9254,0;-2.5041,-.4241,0;-10.4362,-2.0618,0;-10.3788,-.556,0;-9.0501,.1512,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-.3831,.3213,0;2.561,-2.6374,0;1.6084,-2.3332,0;1.9326,-2.9616,0;-4.9385,-4.2523,0;-4.7651,-5.2371,0;-5.3442,-4.8314,0;-6.3694,-1.9336,0;-9.3092,-3.7051,0;

Duplicates CHEMBL5190644_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.sdf

Formula	C₂₅H₂₈N₇O₃
MW	474.54
InChIKey	HDVFOUJUARLQJK-UKVJXWEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.6711
PSA	109.55
MR	135.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.61385
PM7_Total_Energy_ev	-5628.56659
PM7_Electronic_Energy_ev	-50354.55765
PM7_Dipole_Debye	33.61763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.524
PM7_LUMO_Energy_ev	-5.036
PM7_COSMO_Area_square_ang	470.04
PM7_COSMO_Volue_cubic_ang	551.48
PM7_Electron_Affinity_ev	5.036
PM7_Ionization_Energy_ev	10.524
PM7_Energy_Gap_ev	5.488
PM7_Global_Hardness_ev	2.744
PM7_Global_Softness_ev	0.36443148688046645
PM7_Chemical_Potential_ev	-7.78
PM7_Electronigativity_ev	7.78
PM7_Back_Donation_Energy_ev	-0.686
PM7_Electrophilicity_ev	11.029227405247813
OPENEYE_Name	~{N}-imidazo[1,2-b]pyridazin-1-ium-3-yl-6-methoxy-2-(1-methyl-2-oxo-1-azaspiro[4.5]decan-8-yl)indazole-5-carboxamide
SMILES	c1c2cn(nc2cc(c1C(=O)Nc3c[nH+]c4n3nccc4)OC)C5CCC6(CCC(=O)N6C)CC5
Canonical_SMILES	COc1cc2nn(cc2cc1C(=O)Nc1c[nH]c2n1nccc2)[C@@H]1CC[C@@]2(CC1)CCC(=O)N2C
InChI	1/C25H27N7O3/c1-30-23(33)7-10-25(30)8-5-17(6-9-25)31-15-16-12-18(20(35-2)13-19(16)29-31)24(34)28-22-14-26-21-4-3-11-27-32(21)22/h3-4,11-15,17H,5-10H2,1-2H3,(H,28,34)/p+1/fC25H28N7O3/h26,28H/q+1
InChI_3D	1S/C25H28N7O3/c1-30-23(33)7-10-25(30)8-5-17(6-9-25)31-15-16-12-18(20(35-2)13-19(16)29-31)24(34)28-22-14-26-21-4-3-11-27-32(21)22/h3-4,11-15,17,26H,5-10H2,1-2H3,(H,28,34)/t17-,25-
AuxInfo	1/1/N:24,25,12,11,18,19,16,20,21,17,13,1,2,3,4,5,22,6,7,8,10,9,14,15,23,26,28,32,27,31,29,30,33,34,35/E:(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d1;s2s5;d2s6;d3;;s10;d11;s12;;s6;s14;s16;;;s18;s19;s18s19;s17s20s21;;;s3d10;d7;d13;s4s22s27;s9s10s28;s14s23s24;s9s15;d14;d15;s8s25;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s32;s26;/rC:-3.8307,-1.9227,0;-2.5336,-3.4604,0;-7.9649,-3.4842,0;-2.3156,-.8872,0;-2.847,-1.7427,0;-4.1731,-2.863,0;-2.1976,-2.5125,0;-3.5246,-3.6318,0;-7.5245,-2.5785,0;-9.1385,-2.3536,0;-9.995,-1.8266,0;-9.9552,-.8217,0;-9.0677,-.3485,0;3.575,-.5016,0;-5.8962,-3.1689,0;3.57,.5074,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;2.0197,-.0049,0;2.0847,-2.4853,0;-4.8518,-4.7447,0;-8.9623,-3.3451,0;-1.265,-2.1326,0;-8.22,-.8802,0;-1.3377,-1.1283,0;-8.2498,-1.8797,0;2.617,-.8182,0;-6.5399,-2.4036,0;4.3869,-1.0853,0;-6.2371,-4.109,0;-3.8669,-4.5714,0;-4.1533,-1.5407,0;-2.2113,-3.8425,0;-7.7297,-3.9254,0;-2.5041,-.4241,0;-10.4362,-2.0618,0;-10.3788,-.556,0;-9.0501,.1512,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-.3831,.3213,0;2.561,-2.6374,0;1.6084,-2.3332,0;1.9326,-2.9616,0;-4.9385,-4.2523,0;-4.7651,-5.2371,0;-5.3442,-4.8314,0;-6.3694,-1.9336,0;-9.3092,-3.7051,0;
Duplicates	CHEMBL5190644_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190644_p7.sdf