CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188454_p0 (2530435)

Formula C₂₄H₃₀N₈O

MW 446.55

InChIKey MMXZBWUUJPEPKD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.0703

PSA 91.21

MR 138.757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.93708

PM7_Total_Energy_ev -5134.74758

PM7_Electronic_Energy_ev -45983.53173

PM7_Dipole_Debye 4.24395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 476.74

PM7_COSMO_Volue_cubic_ang 549.15

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 2.7469961111862573

OPENEYE_Name (4~{S})-4-(azetidin-3-ylmethyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC5CNC5

Canonical_SMILES O=C1CN(CCN1Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)CC1CNC1

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)/f/h28H

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)

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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0109,-6.0041,0;.0153,-7.0092,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.9014,-11.2628,0;1.8969,-10.2585,0;.897,-10.2629,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;1.9013,-11.2584,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;-.8567,-5.5068,0;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;-.4773,-6.9236,0;-.1555,-7.4792,0;2.2385,-6.0807,0;1.9137,-5.5256,0;1.925,-7.47,0;2.2419,-6.9117,0;.4014,-11.265,0;.9036,-11.7628,0;2.3969,-10.2563,0;1.8947,-9.7585,0;.397,-10.2651,0;-.6215,-3.9405,0;-1.3048,-3.7585,0;-1.1228,-3.0752,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;.3717,-4.5049,0;1.3717,-4.5005,0;1.3893,-8.5107,0;.3893,-8.5151,0;2.2564,-11.6104,0;3.0346,1.2513,0;

Duplicates CHEMBL5188454_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.sdf

Formula	C₂₄H₃₀N₈O
MW	446.55
InChIKey	MMXZBWUUJPEPKD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.0703
PSA	91.21
MR	138.757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.93708
PM7_Total_Energy_ev	-5134.74758
PM7_Electronic_Energy_ev	-45983.53173
PM7_Dipole_Debye	4.24395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	476.74
PM7_COSMO_Volue_cubic_ang	549.15
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	2.7469961111862573
OPENEYE_Name	(4~{S})-4-(azetidin-3-ylmethyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC5CNC5
Canonical_SMILES	O=C1CN(CCN1Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)CC1CNC1
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)/f/h28H
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)
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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0109,-6.0041,0;.0153,-7.0092,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.9014,-11.2628,0;1.8969,-10.2585,0;.897,-10.2629,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;1.9013,-11.2584,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;-.8567,-5.5068,0;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;-.4773,-6.9236,0;-.1555,-7.4792,0;2.2385,-6.0807,0;1.9137,-5.5256,0;1.925,-7.47,0;2.2419,-6.9117,0;.4014,-11.265,0;.9036,-11.7628,0;2.3969,-10.2563,0;1.8947,-9.7585,0;.397,-10.2651,0;-.6215,-3.9405,0;-1.3048,-3.7585,0;-1.1228,-3.0752,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;.3717,-4.5049,0;1.3717,-4.5005,0;1.3893,-8.5107,0;.3893,-8.5151,0;2.2564,-11.6104,0;3.0346,1.2513,0;
Duplicates	CHEMBL5188454_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188454_p0.sdf