CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190521_p0 (2532755)

Formula C₂₅H₂₆N₈O

MW 454.53

InChIKey MFWHDFGMXHATNR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.802

PSA 94.59

MR 138.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.45417

PM7_Total_Energy_ev -5204.0519

PM7_Electronic_Energy_ev -48106.91046

PM7_Dipole_Debye 1.55937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 452.48

PM7_COSMO_Volue_cubic_ang 524.79

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 3.022974402119433

OPENEYE_Name 2,9-dimethyl-5-[[1-(4-piperidyl)pyrazol-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)C6CCNCC6)C

Canonical_SMILES Cn1c2cc3ccccc3cc2c(=O)n(c2c1nc(nc2)Nc1cnn(c1)C1CCNCC1)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)/f/h29H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;3.8161,-2.0856,0;

Duplicates CHEMBL5190521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.sdf

Formula	C₂₅H₂₆N₈O
MW	454.53
InChIKey	MFWHDFGMXHATNR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.802
PSA	94.59
MR	138.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.45417
PM7_Total_Energy_ev	-5204.0519
PM7_Electronic_Energy_ev	-48106.91046
PM7_Dipole_Debye	1.55937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	452.48
PM7_COSMO_Volue_cubic_ang	524.79
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	3.022974402119433
OPENEYE_Name	2,9-dimethyl-5-[[1-(4-piperidyl)pyrazol-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)C6CCNCC6)C
Canonical_SMILES	Cn1c2cc3ccccc3cc2c(=O)n(c2c1nc(nc2)Nc1cnn(c1)C1CCNCC1)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)/f/h29H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;3.8161,-2.0856,0;
Duplicates	CHEMBL5190521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190521_p0.sdf