CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192675_p7 (2535091)

Formula C₂₇H₃₈N₈O

MW 490.65

InChIKey MNRSLKRGIPPDCX-YBQJGEPGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.4939

PSA 84.82

MR 155.198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 422.17085

PM7_Total_Energy_ev -5597.34665

PM7_Electronic_Energy_ev -54055.69935

PM7_Dipole_Debye 15.07155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -5.298

PM7_COSMO_Area_square_ang 533.25

PM7_COSMO_Volue_cubic_ang 619.64

PM7_Electron_Affinity_ev 5.298

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -8.7905

PM7_Electronigativity_ev 8.7905

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 11.062690085898353

OPENEYE_Name (4~{S})-4-isobutyl-1-[[2-methyl-4-[2-[[1-(1-methylazetidin-1-ium-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-4-ium-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C4C[NH+](C4)C)C)CN5C(=O)C[NH+](CC5)CC(C)C

Canonical_SMILES CC(C[N@H+]1CCN(C(=O)C1)Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)[C@@H]1C[N@@H+](C1)C)C

InChI 1/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/p+2/fC27H38N8O/h30,32-33H/q+2

InChI_3D 1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/p+2

AuxInfo 1/1/N:22,23,21,24,1,2,3,5,17,16,4,6,26,25,7,18,19,15,27,10,8,9,11,20,12,14,13,28,29,35,30,34,33,32,31,36/E:(1,2)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;;;s9;;s22s23s26;s5d13;d6;d12s13;s7s20s29;s14s16s25;s15s17s26;s18s19s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s33;s34;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;3.5698,.0055,0;4.3835,1.4036,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.0142,-6.7541,0;.0186,-7.7592,0;1.749,-6.7465,0;1.7534,-7.7516,0;7.0418,.8616,0;5.9454,1.7546,0;6.0471,.7598,0;-.8722,-3.5079,0;-.1066,-11.0148,0;-1.5151,-11.1415,0;8.681,2.0343,0;.875,-5.2527,0;-.2333,-9.6063,0;-.8742,-10.3739,0;.8674,1.5126,0;4.5467,-.21,0;1.7348,0,0;5.0523,.6581,0;.8794,-6.2527,0;.8882,-8.2629,0;6.9401,1.8563,0;2.6023,1.5026,0;-.8534,-6.2568,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;3.1967,-.3274,0;4.4889,1.8924,0;-.474,-7.6736,0;-.1522,-8.2292,0;2.2418,-6.8307,0;1.917,-6.2756,0;1.9283,-8.22,0;2.2452,-7.6617,0;7.0927,.3642,0;7.5393,.9124,0;5.8945,2.252,0;5.448,1.7037,0;6.098,.2624,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;-.427,-11.3986,0;.2139,-10.631,0;.2772,-11.3352,0;-1.1313,-11.462,0;-1.8989,-10.8211,0;-1.8356,-11.5253,0;8.6302,2.5317,0;8.7319,1.5369,0;9.1784,2.0852,0;.375,-5.2549,0;1.375,-5.2505,0;.1505,-9.9267,0;-.6171,-9.2858,0;-1.258,-10.0535,0;2.6037,2.0026,0;1.212,-8.6439,0;6.8892,2.3537,0;

Duplicates CHEMBL5192675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.sdf

Formula	C₂₇H₃₈N₈O
MW	490.65
InChIKey	MNRSLKRGIPPDCX-YBQJGEPGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.4939
PSA	84.82
MR	155.198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	422.17085
PM7_Total_Energy_ev	-5597.34665
PM7_Electronic_Energy_ev	-54055.69935
PM7_Dipole_Debye	15.07155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-5.298
PM7_COSMO_Area_square_ang	533.25
PM7_COSMO_Volue_cubic_ang	619.64
PM7_Electron_Affinity_ev	5.298
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-8.7905
PM7_Electronigativity_ev	8.7905
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	11.062690085898353
OPENEYE_Name	(4~{S})-4-isobutyl-1-[[2-methyl-4-[2-[[1-(1-methylazetidin-1-ium-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-4-ium-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C4C[NH+](C4)C)C)CN5C(=O)C[NH+](CC5)CC(C)C
Canonical_SMILES	CC(C[N@H+]1CCN(C(=O)C1)Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)[C@@H]1C[N@@H+](C1)C)C
InChI	1/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/p+2/fC27H38N8O/h30,32-33H/q+2
InChI_3D	1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/p+2
AuxInfo	1/1/N:22,23,21,24,1,2,3,5,17,16,4,6,26,25,7,18,19,15,27,10,8,9,11,20,12,14,13,28,29,35,30,34,33,32,31,36/E:(1,2)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;;;s9;;s22s23s26;s5d13;d6;d12s13;s7s20s29;s14s16s25;s15s17s26;s18s19s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s33;s34;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;3.5698,.0055,0;4.3835,1.4036,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.0142,-6.7541,0;.0186,-7.7592,0;1.749,-6.7465,0;1.7534,-7.7516,0;7.0418,.8616,0;5.9454,1.7546,0;6.0471,.7598,0;-.8722,-3.5079,0;-.1066,-11.0148,0;-1.5151,-11.1415,0;8.681,2.0343,0;.875,-5.2527,0;-.2333,-9.6063,0;-.8742,-10.3739,0;.8674,1.5126,0;4.5467,-.21,0;1.7348,0,0;5.0523,.6581,0;.8794,-6.2527,0;.8882,-8.2629,0;6.9401,1.8563,0;2.6023,1.5026,0;-.8534,-6.2568,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;3.1967,-.3274,0;4.4889,1.8924,0;-.474,-7.6736,0;-.1522,-8.2292,0;2.2418,-6.8307,0;1.917,-6.2756,0;1.9283,-8.22,0;2.2452,-7.6617,0;7.0927,.3642,0;7.5393,.9124,0;5.8945,2.252,0;5.448,1.7037,0;6.098,.2624,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;-.427,-11.3986,0;.2139,-10.631,0;.2772,-11.3352,0;-1.1313,-11.462,0;-1.8989,-10.8211,0;-1.8356,-11.5253,0;8.6302,2.5317,0;8.7319,1.5369,0;9.1784,2.0852,0;.375,-5.2549,0;1.375,-5.2505,0;.1505,-9.9267,0;-.6171,-9.2858,0;-1.258,-10.0535,0;2.6037,2.0026,0;1.212,-8.6439,0;6.8892,2.3537,0;
Duplicates	CHEMBL5192675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p7.sdf