CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188717_p0 (103014)

Formula C₃₂H₃₈N₈O₃

MW 582.7

InChIKey BGJVGAPKEVEYNN-UJTRZNQWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

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 3.44

logP 5.3941

PSA 131.5

MR 174.532

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.21771

PM7_Total_Energy_ev -6818.04414

PM7_Electronic_Energy_ev -71511.30849

PM7_Dipole_Debye 4.76906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 584.97

PM7_COSMO_Volue_cubic_ang 699.42

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.679299086194122

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

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

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

InChI 1/C32H38N8O3/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/h4-9,14,19-20,23-24H,3,10-13,15-18H2,1-2H3,(H,36,42)(H2,33,34,35)/f/h36H,33H2

InChI_3D 1S/C32H38N8O3/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/h4-9,14,19-20,23-24H,3,10-13,15-18H2,1-2H3,(H,36,42)(H2,33,34,35)/t23-,24+

AuxInfo 1/1/N:31,30,32,1,2,3,5,6,4,22,23,20,21,7,24,25,26,27,8,9,18,11,29,28,13,12,14,19,10,15,17,16,39,34,33,40,35,37,38,36,41,42,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4d8;s8;d5s6;s7d12;s10s11;d10;s10;;;;;s20;s21;;;s24;s25;s20s21;s22s23;s18;;s19s31;d9s16;s9d17;d15;s16s28s35;s18s24s25;s26s27s29;s17;s12s19;d18;d19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;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;;3.0992,-9.8783,0;4.9467,3.7836,0;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;6.9042,4.1936,0;5.9255,3.9886,0;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;4.6348,2.8335,0;4.0779,-10.0834,0;4.2798,4.5287,0;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;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;6.8017,4.683,0;7.0067,3.7042,0;7.3936,4.2961,0;5.823,4.478,0;6.028,3.4992,0;-.433,1.25,0;.433,1.25,0;4.9683,2.4609,0;

Duplicates ChEBI188717_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.sdf

Formula	C₃₂H₃₈N₈O₃
MW	582.7
InChIKey	BGJVGAPKEVEYNN-UJTRZNQWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
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	3.44
logP	5.3941
PSA	131.5
MR	174.532
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.21771
PM7_Total_Energy_ev	-6818.04414
PM7_Electronic_Energy_ev	-71511.30849
PM7_Dipole_Debye	4.76906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	584.97
PM7_COSMO_Volue_cubic_ang	699.42
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.679299086194122
OPENEYE_Name	~{N}-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxy-phenyl]propanamide
SMILES	c1ccc(cc1)Oc2ccc(cc2NC(=O)CC)c3c4c(ncnc4N)n(n3)C5CCC(CC5)N6CCN(CC6)C(=O)C
Canonical_SMILES	CCC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C(=O)C
InChI	1/C32H38N8O3/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/h4-9,14,19-20,23-24H,3,10-13,15-18H2,1-2H3,(H,36,42)(H2,33,34,35)/f/h36H,33H2
InChI_3D	1S/C32H38N8O3/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/h4-9,14,19-20,23-24H,3,10-13,15-18H2,1-2H3,(H,36,42)(H2,33,34,35)/t23-,24+
AuxInfo	1/1/N:31,30,32,1,2,3,5,6,4,22,23,20,21,7,24,25,26,27,8,9,18,11,29,28,13,12,14,19,10,15,17,16,39,34,33,40,35,37,38,36,41,42,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4d8;s8;d5s6;s7d12;s10s11;d10;s10;;;;;s20;s21;;;s24;s25;s20s21;s22s23;s18;;s19s31;d9s16;s9d17;d15;s16s28s35;s18s24s25;s26s27s29;s17;s12s19;d18;d19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;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;;3.0992,-9.8783,0;4.9467,3.7836,0;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;6.9042,4.1936,0;5.9255,3.9886,0;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;4.6348,2.8335,0;4.0779,-10.0834,0;4.2798,4.5287,0;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;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;6.8017,4.683,0;7.0067,3.7042,0;7.3936,4.2961,0;5.823,4.478,0;6.028,3.4992,0;-.433,1.25,0;.433,1.25,0;4.9683,2.4609,0;
Duplicates	ChEBI188717_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188717_p0.sdf