CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188596_p0 (102904)

Formula C₃₂H₃₆N₈O₃

MW 580.69

InChIKey FYICDSWKKFSYOM-UJTRZNQWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.1701

PSA 131.5

MR 174.058

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.05607

PM7_Total_Energy_ev -6790.07508

PM7_Electronic_Energy_ev -70559.83731

PM7_Dipole_Debye 4.86319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 580.85

PM7_COSMO_Volue_cubic_ang 696.42

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.7114891870120212

OPENEYE_Name ~{N}-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxy-phenyl]prop-2-enamide

SMILES c1ccc(cc1)Oc2ccc(cc2NC(=O)C=C)c3c4c(ncnc4N)n(n3)C5CCC(CC5)N6CCN(CC6)C(=O)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C(=O)C

InChI 1/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)/f/h36H,33H2

InChI_3D 1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)/t23-,24+

AuxInfo 1/1/N:18,32,19,1,2,3,5,6,4,24,25,22,23,7,26,27,28,29,8,9,21,11,31,30,13,12,14,20,10,15,17,16,39,34,33,40,35,37,38,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4d8;s8;d5s6;s7d12;s10s11;d10;s10;;d18;s19;;;;s22;s23;;;s26;s27;s22s23;s24s25;s21;d9s16;s9d17;d15;s16s30s35;s21s26s27;s28s29s31;s17;s12s20;d20;d21;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s39;s39;s40;/rC:.7809,7.1251,0;.4691,6.1749,0;1.7585,7.3358,0;1.6954,2.2087,0;1.1417,5.4279,0;2.4311,6.5888,0;2.006,3.1647,0;3.3454,1.6725,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6561,2.6285,0;2.1261,5.631,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;7.6815,1.7019,0;7.0146,2.4471,0;6.0358,2.2421,0;3.0992,-9.8783,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;1.8081,-8.7258,0;3.4564,-8.1849,0;1.4947,-7.7708,0;3.1431,-7.2299,0;2.3665,-3.4907,0;1.6151,-5.3554,0;2.4322,-10.6234,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;2.7874,-8.9282,0;2.1607,-7.0182,0;0,1,0;5.3689,2.9872,0;5.724,1.2919,0;4.0779,-10.0834,0;3.297,4.3305,0;.4463,7.4967,0;-.0201,6.0717,0;1.9123,7.8115,0;1.2064,2.104,0;.9857,4.9528,0;2.9198,6.6941,0;1.6704,3.5353,0;3.6794,1.3004,0;-1.3007,-1.7643,0;8.1709,1.8044,0;7.5256,1.2268,0;7.1705,2.9221,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;1.793,-9.2256,0;1.3132,-8.7973,0;3.8974,-7.9493,0;3.7647,-8.5786,0;1.0544,-8.0076,0;1.1843,-7.3789,0;3.161,-6.7303,0;3.6381,-7.1599,0;2.8075,-3.2551,0;1.1734,-5.5897,0;2.8047,-10.9569,0;2.0596,-10.2899,0;2.0987,-10.9959,0;-.433,1.25,0;.433,1.25,0;5.5248,3.4623,0;

Duplicates ChEBI188596_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.sdf

Formula	C₃₂H₃₆N₈O₃
MW	580.69
InChIKey	FYICDSWKKFSYOM-UJTRZNQWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.1701
PSA	131.5
MR	174.058
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.05607
PM7_Total_Energy_ev	-6790.07508
PM7_Electronic_Energy_ev	-70559.83731
PM7_Dipole_Debye	4.86319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	580.85
PM7_COSMO_Volue_cubic_ang	696.42
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.7114891870120212
OPENEYE_Name	~{N}-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxy-phenyl]prop-2-enamide
SMILES	c1ccc(cc1)Oc2ccc(cc2NC(=O)C=C)c3c4c(ncnc4N)n(n3)C5CCC(CC5)N6CCN(CC6)C(=O)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C(=O)C
InChI	1/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)/f/h36H,33H2
InChI_3D	1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)/t23-,24+
AuxInfo	1/1/N:18,32,19,1,2,3,5,6,4,24,25,22,23,7,26,27,28,29,8,9,21,11,31,30,13,12,14,20,10,15,17,16,39,34,33,40,35,37,38,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4d8;s8;d5s6;s7d12;s10s11;d10;s10;;d18;s19;;;;s22;s23;;;s26;s27;s22s23;s24s25;s21;d9s16;s9d17;d15;s16s30s35;s21s26s27;s28s29s31;s17;s12s20;d20;d21;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s39;s39;s40;/rC:.7809,7.1251,0;.4691,6.1749,0;1.7585,7.3358,0;1.6954,2.2087,0;1.1417,5.4279,0;2.4311,6.5888,0;2.006,3.1647,0;3.3454,1.6725,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6561,2.6285,0;2.1261,5.631,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;7.6815,1.7019,0;7.0146,2.4471,0;6.0358,2.2421,0;3.0992,-9.8783,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;1.8081,-8.7258,0;3.4564,-8.1849,0;1.4947,-7.7708,0;3.1431,-7.2299,0;2.3665,-3.4907,0;1.6151,-5.3554,0;2.4322,-10.6234,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;2.7874,-8.9282,0;2.1607,-7.0182,0;0,1,0;5.3689,2.9872,0;5.724,1.2919,0;4.0779,-10.0834,0;3.297,4.3305,0;.4463,7.4967,0;-.0201,6.0717,0;1.9123,7.8115,0;1.2064,2.104,0;.9857,4.9528,0;2.9198,6.6941,0;1.6704,3.5353,0;3.6794,1.3004,0;-1.3007,-1.7643,0;8.1709,1.8044,0;7.5256,1.2268,0;7.1705,2.9221,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;1.793,-9.2256,0;1.3132,-8.7973,0;3.8974,-7.9493,0;3.7647,-8.5786,0;1.0544,-8.0076,0;1.1843,-7.3789,0;3.161,-6.7303,0;3.6381,-7.1599,0;2.8075,-3.2551,0;1.1734,-5.5897,0;2.8047,-10.9569,0;2.0596,-10.2899,0;2.0987,-10.9959,0;-.433,1.25,0;.433,1.25,0;5.5248,3.4623,0;
Duplicates	ChEBI188596_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p0.sdf