CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190521_p7 (2532756)

Formula C₂₅H₂₇N₈O

MW 455.54

InChIKey MFWHDFGMXHATNR-JSUXVYFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 4.0162

PSA 99.17

MR 139.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.93959

PM7_Total_Energy_ev -5210.76265

PM7_Electronic_Energy_ev -48463.76364

PM7_Dipole_Debye 33.74083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 457.18

PM7_COSMO_Volue_cubic_ang 528.8

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 5.886

PM7_Global_Hardness_ev 2.943

PM7_Global_Softness_ev 0.3397893306150187

PM7_Chemical_Potential_ev -6.932

PM7_Electronigativity_ev 6.932

PM7_Back_Donation_Energy_ev -0.73575

PM7_Electrophilicity_ev 8.163884471627592

OPENEYE_Name 2,9-dimethyl-5-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one

SMILES c1ccc2cc3c(cc2c1)C(=O)N(c4cnc(nc4N3C)Nc5cnn(c5)C6CC[NH2+]CC6)C

Canonical_SMILES Cn1c2cc3ccccc3cc2c(=O)n(c2c1nc(nc2)Nc1cnn(c1)C1CC[NH2+]CC1)C

InChI 1/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)/p+1/fC25H27N8O/h26,29H/q+1

InChI_3D 1S/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,19,20,21,22,5,6,8,7,9,10,11,15,23,12,13,14,16,18,17,30,26,27,33,28,31,32,29,34/E:(7,8)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3s5;d4s6s10;d5;d6s12;d7;s8d9;s14;;s12;;;s19;s20;s19s20;;;s7d17;d8;d16s17;s9s23s27;s21s22;s13s16s24;s14s18s25;s15s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s30;s33;s30;/rC:1.0602,-9.996,0;.2916,-9.3563,0;1.9985,-9.6501,0;.4612,-8.3708,0;3.1064,-8.3187,0;1.5691,-7.0394,0;4.9882,-4.6107,0;1.731,-2.8433,0;2.1228,-1.2738,0;2.1681,-8.6646,0;1.3995,-8.0249,0;3.276,-7.3332,0;2.5073,-6.6936,0;4.2929,-5.3295,0;2.4984,-2.2022,0;3.3228,-5.0867,0;3.7433,-3.4065,0;4.2554,-7.131,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.6364,-5.2412,0;5.7077,-6.2601,0;4.7134,-3.6492,0;.8806,-2.3164,0;3.048,-4.1252,0;1.1236,-1.3417,0;0,2.0104,0;2.5282,-5.6938,0;4.7079,-6.2393,0;3.4685,-2.445,0;4.8624,-7.9257,0;.9754,-10.4887,0;-.1776,-9.5293,0;2.3829,-9.9699,0;.0768,-8.051,0;3.4907,-8.6385,0;1.1847,-6.7196,0;5.4732,-4.7321,0;1.7663,-3.342,0;2.3881,-.85,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.8627,-4.7954,0;1.4101,-5.6871,0;1.1905,-5.0149,0;5.6973,-6.76,0;5.7181,-5.7602,0;6.2076,-6.2705,0;-.3221,2.3928,0;3.8161,-2.0856,0;.3221,2.3928,0;

Duplicates CHEMBL5190521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.sdf

Formula	C₂₅H₂₇N₈O
MW	455.54
InChIKey	MFWHDFGMXHATNR-JSUXVYFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	4.0162
PSA	99.17
MR	139.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.93959
PM7_Total_Energy_ev	-5210.76265
PM7_Electronic_Energy_ev	-48463.76364
PM7_Dipole_Debye	33.74083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	457.18
PM7_COSMO_Volue_cubic_ang	528.8
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	5.886
PM7_Global_Hardness_ev	2.943
PM7_Global_Softness_ev	0.3397893306150187
PM7_Chemical_Potential_ev	-6.932
PM7_Electronigativity_ev	6.932
PM7_Back_Donation_Energy_ev	-0.73575
PM7_Electrophilicity_ev	8.163884471627592
OPENEYE_Name	2,9-dimethyl-5-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
SMILES	c1ccc2cc3c(cc2c1)C(=O)N(c4cnc(nc4N3C)Nc5cnn(c5)C6CC[NH2+]CC6)C
Canonical_SMILES	Cn1c2cc3ccccc3cc2c(=O)n(c2c1nc(nc2)Nc1cnn(c1)C1CC[NH2+]CC1)C
InChI	1/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)/p+1/fC25H27N8O/h26,29H/q+1
InChI_3D	1S/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,19,20,21,22,5,6,8,7,9,10,11,15,23,12,13,14,16,18,17,30,26,27,33,28,31,32,29,34/E:(7,8)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3s5;d4s6s10;d5;d6s12;d7;s8d9;s14;;s12;;;s19;s20;s19s20;;;s7d17;d8;d16s17;s9s23s27;s21s22;s13s16s24;s14s18s25;s15s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s30;s33;s30;/rC:1.0602,-9.996,0;.2916,-9.3563,0;1.9985,-9.6501,0;.4612,-8.3708,0;3.1064,-8.3187,0;1.5691,-7.0394,0;4.9882,-4.6107,0;1.731,-2.8433,0;2.1228,-1.2738,0;2.1681,-8.6646,0;1.3995,-8.0249,0;3.276,-7.3332,0;2.5073,-6.6936,0;4.2929,-5.3295,0;2.4984,-2.2022,0;3.3228,-5.0867,0;3.7433,-3.4065,0;4.2554,-7.131,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.6364,-5.2412,0;5.7077,-6.2601,0;4.7134,-3.6492,0;.8806,-2.3164,0;3.048,-4.1252,0;1.1236,-1.3417,0;0,2.0104,0;2.5282,-5.6938,0;4.7079,-6.2393,0;3.4685,-2.445,0;4.8624,-7.9257,0;.9754,-10.4887,0;-.1776,-9.5293,0;2.3829,-9.9699,0;.0768,-8.051,0;3.4907,-8.6385,0;1.1847,-6.7196,0;5.4732,-4.7321,0;1.7663,-3.342,0;2.3881,-.85,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.8627,-4.7954,0;1.4101,-5.6871,0;1.1905,-5.0149,0;5.6973,-6.76,0;5.7181,-5.7602,0;6.2076,-6.2705,0;-.3221,2.3928,0;3.8161,-2.0856,0;.3221,2.3928,0;
Duplicates	CHEMBL5190521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p7.sdf