CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188545_p7 (2530529)

Formula C₂₅H₃₄N₇O

MW 448.59

InChIKey FBYMUXLPXUHYGV-FVDGYICRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.7824

PSA 80.38

MR 139.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.7729

PM7_Total_Energy_ev -5120.48403

PM7_Electronic_Energy_ev -52698.74209

PM7_Dipole_Debye 14.33915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 415.55

PM7_COSMO_Volue_cubic_ang 585.28

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 8.192091225847323

OPENEYE_Name (4~{S})-4-(2,2-dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-4-ium-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)C[NH+](CC4)CC(C)(C)C

Canonical_SMILES Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)(C)C

InChI 1/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/p+1/fC25H34N7O/h28,31H/q+1

InChI_3D 1S/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/p+1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,5,17,16,4,6,23,7,15,24,10,8,9,11,12,14,13,25,26,27,32,28,29,31,30,33/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;;s9;;s19s20s21s24;s5d13;d6;d12s13;s7s22s27;s14s16s23;s15s17s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;s31;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;-.8722,-3.5079,0;2.8311,-10.5488,0;2.9454,-9.1392,0;1.4215,-10.4345,0;3.7008,4.851,0;.875,-5.2527,0;1.5358,-9.0249,0;2.1835,-9.7868,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;2.4501,-10.8726,0;3.2121,-10.225,0;3.1549,-10.9298,0;3.2692,-9.5202,0;2.6216,-8.7582,0;3.3264,-8.8154,0;1.0977,-10.0535,0;1.7453,-10.8154,0;1.0405,-10.7583,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.375,-5.2505,0;.375,-5.2549,0;1.9168,-8.7011,0;1.1549,-9.3487,0;3.0346,1.2513,0;.5678,-8.6467,0;

Duplicates CHEMBL5188545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.sdf

Formula	C₂₅H₃₄N₇O
MW	448.59
InChIKey	FBYMUXLPXUHYGV-FVDGYICRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.7824
PSA	80.38
MR	139.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.7729
PM7_Total_Energy_ev	-5120.48403
PM7_Electronic_Energy_ev	-52698.74209
PM7_Dipole_Debye	14.33915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	415.55
PM7_COSMO_Volue_cubic_ang	585.28
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	8.192091225847323
OPENEYE_Name	(4~{S})-4-(2,2-dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-4-ium-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)C[NH+](CC4)CC(C)(C)C
Canonical_SMILES	Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)(C)C
InChI	1/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/p+1/fC25H34N7O/h28,31H/q+1
InChI_3D	1S/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/p+1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,5,17,16,4,6,23,7,15,24,10,8,9,11,12,14,13,25,26,27,32,28,29,31,30,33/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;;s9;;s19s20s21s24;s5d13;d6;d12s13;s7s22s27;s14s16s23;s15s17s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;s31;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;-.8722,-3.5079,0;2.8311,-10.5488,0;2.9454,-9.1392,0;1.4215,-10.4345,0;3.7008,4.851,0;.875,-5.2527,0;1.5358,-9.0249,0;2.1835,-9.7868,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;2.4501,-10.8726,0;3.2121,-10.225,0;3.1549,-10.9298,0;3.2692,-9.5202,0;2.6216,-8.7582,0;3.3264,-8.8154,0;1.0977,-10.0535,0;1.7453,-10.8154,0;1.0405,-10.7583,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.375,-5.2505,0;.375,-5.2549,0;1.9168,-8.7011,0;1.1549,-9.3487,0;3.0346,1.2513,0;.5678,-8.6467,0;
Duplicates	CHEMBL5188545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p7.sdf