CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188454_p7 (2530436)

Formula C₂₄H₃₂N₈O

MW 448.57

InChIKey MMXZBWUUJPEPKD-YVCIATTNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.4987

PSA 96.99

MR 140.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 488.39363

PM7_Total_Energy_ev -5145.2748

PM7_Electronic_Energy_ev -47583.28922

PM7_Dipole_Debye 56.48011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.143

PM7_LUMO_Energy_ev -7.545

PM7_COSMO_Area_square_ang 482.61

PM7_COSMO_Volue_cubic_ang 551.61

PM7_Electron_Affinity_ev 7.545

PM7_Ionization_Energy_ev 11.143

PM7_Energy_Gap_ev 3.598

PM7_Global_Hardness_ev 1.799

PM7_Global_Softness_ev 0.5558643690939411

PM7_Chemical_Potential_ev -9.344

PM7_Electronigativity_ev 9.344

PM7_Back_Donation_Energy_ev -0.44975

PM7_Electrophilicity_ev 24.266352418010005

OPENEYE_Name (4~{S})-4-(azetidin-1-ium-3-ylmethyl)-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)CC5C[NH2+]C5

Canonical_SMILES O=C1C[N@H+](CCN1Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)CC1C[NH2+]C1

InChI 1/C24H30N8O/c1-17-9-19(22-5-6-26-24(29-22)28-21-12-27-30(2)15-21)3-4-20(17)14-32-8-7-31(16-23(32)33)13-18-10-25-11-18/h3-6,9,12,15,18,25H,7-8,10-11,13-14,16H2,1-2H3,(H,26,28,29)/p+2/fC24H32N8O/h25,28,31H/q+2

InChI_3D 1S/C24H30N8O/c1-17-9-19(22-5-6-26-24(29-22)28-21-12-27-30(2)15-21)3-4-20(17)14-32-8-7-31(16-23(32)33)13-18-10-25-11-18/h3-6,9,12,15,18,25H,7-8,10-11,13-14,16H2,1-2H3,(H,26,28,29)/p+2

AuxInfo 1/1/N:21,22,1,2,3,5,17,16,4,18,19,6,24,23,7,15,10,20,8,9,11,12,14,13,29,25,26,32,27,28,31,30,33/E:(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;s9;s20;s5d13;d6;d12s13;s7s22s26;s18s19;s14s16s23;s15s17s24;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;s24;s24;s29;s32;s29;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;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;3.7992,-10.9417,0;2.3897,-10.8274,0;3.1516,-10.1798,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;2.0183,-8.8464,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;3.0373,-11.5892,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;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;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;4.1801,-10.6179,0;4.123,-11.3227,0;2.0087,-11.1512,0;2.0659,-10.4464,0;3.5326,-9.856,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.6373,-9.1702,0;2.3992,-8.5225,0;3.3611,-11.9702,0;3.0346,1.2513,0;2.6563,-11.9131,0;.5645,-7.8967,0;

Duplicates CHEMBL5188454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.sdf

Formula	C₂₄H₃₂N₈O
MW	448.57
InChIKey	MMXZBWUUJPEPKD-YVCIATTNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.4987
PSA	96.99
MR	140.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	488.39363
PM7_Total_Energy_ev	-5145.2748
PM7_Electronic_Energy_ev	-47583.28922
PM7_Dipole_Debye	56.48011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.143
PM7_LUMO_Energy_ev	-7.545
PM7_COSMO_Area_square_ang	482.61
PM7_COSMO_Volue_cubic_ang	551.61
PM7_Electron_Affinity_ev	7.545
PM7_Ionization_Energy_ev	11.143
PM7_Energy_Gap_ev	3.598
PM7_Global_Hardness_ev	1.799
PM7_Global_Softness_ev	0.5558643690939411
PM7_Chemical_Potential_ev	-9.344
PM7_Electronigativity_ev	9.344
PM7_Back_Donation_Energy_ev	-0.44975
PM7_Electrophilicity_ev	24.266352418010005
OPENEYE_Name	(4~{S})-4-(azetidin-1-ium-3-ylmethyl)-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)CC5C[NH2+]C5
Canonical_SMILES	O=C1C[N@H+](CCN1Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)CC1C[NH2+]C1
InChI	1/C24H30N8O/c1-17-9-19(22-5-6-26-24(29-22)28-21-12-27-30(2)15-21)3-4-20(17)14-32-8-7-31(16-23(32)33)13-18-10-25-11-18/h3-6,9,12,15,18,25H,7-8,10-11,13-14,16H2,1-2H3,(H,26,28,29)/p+2/fC24H32N8O/h25,28,31H/q+2
InChI_3D	1S/C24H30N8O/c1-17-9-19(22-5-6-26-24(29-22)28-21-12-27-30(2)15-21)3-4-20(17)14-32-8-7-31(16-23(32)33)13-18-10-25-11-18/h3-6,9,12,15,18,25H,7-8,10-11,13-14,16H2,1-2H3,(H,26,28,29)/p+2
AuxInfo	1/1/N:21,22,1,2,3,5,17,16,4,18,19,6,24,23,7,15,10,20,8,9,11,12,14,13,29,25,26,32,27,28,31,30,33/E:(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;s9;s20;s5d13;d6;d12s13;s7s22s26;s18s19;s14s16s23;s15s17s24;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;s24;s24;s29;s32;s29;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;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;3.7992,-10.9417,0;2.3897,-10.8274,0;3.1516,-10.1798,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;2.0183,-8.8464,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;3.0373,-11.5892,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;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;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;4.1801,-10.6179,0;4.123,-11.3227,0;2.0087,-11.1512,0;2.0659,-10.4464,0;3.5326,-9.856,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.6373,-9.1702,0;2.3992,-8.5225,0;3.3611,-11.9702,0;3.0346,1.2513,0;2.6563,-11.9131,0;.5645,-7.8967,0;
Duplicates	CHEMBL5188454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p7.sdf