CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188596_p7 (102905)

Formula C₃₂H₃₇N₈O₃

MW 581.7

InChIKey FYICDSWKKFSYOM-RVZZVTHXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.3843

PSA 132.7

MR 175.021

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.70841

PM7_Total_Energy_ev -6798.03832

PM7_Electronic_Energy_ev -77129.41082

PM7_Dipole_Debye 6.40016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.309

PM7_LUMO_Energy_ev -3.265

PM7_COSMO_Area_square_ang 532.71

PM7_COSMO_Volue_cubic_ang 695.38

PM7_Electron_Affinity_ev 3.265

PM7_Ionization_Energy_ev 11.309

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -7.287

PM7_Electronigativity_ev 7.287

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 6.601239308801591

OPENEYE_Name ~{N}-[5-[1-[4-(4-acetylpiperazin-1-ium-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)[NH+]6CCN(CC6)C(=O)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH+]1CCN(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)/p+1/fC32H37N8O3/h36,39H,33H2/q+1

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)/p+1/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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;7.1573,-7.8216,0;2.3277,-4.49,0;3.2486,-3.0195,0;3.1796,-5.0235,0;4.1005,-3.5531,0;6.3485,-6.2915,0;5.4276,-7.7617,0;5.4967,-5.758,0;4.5758,-7.2282,0;2.3665,-3.4907,0;4.0703,-4.5578,0;7.1213,-8.8209,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.3098,-7.2908,0;4.6061,-6.2237,0;0,1,0;5.3689,2.9872,0;5.724,1.2919,0;8.0407,-7.353,0;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;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;6.8373,-6.3969,0;6.5367,-5.8283,0;5.093,-8.1333,0;5.7358,-8.1555,0;5.8323,-5.3874,0;5.1908,-5.3625,0;4.0865,-7.1256,0;4.3889,-7.692,0;1.8712,-3.5593,0;4.5654,-4.4877,0;7.621,-8.8389,0;6.6216,-8.8029,0;7.1033,-9.3206,0;-.433,1.25,0;.433,1.25,0;5.5248,3.4623,0;4.1111,-6.2937,0;

Duplicates ChEBI188596_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.sdf

Formula	C₃₂H₃₇N₈O₃
MW	581.7
InChIKey	FYICDSWKKFSYOM-RVZZVTHXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.3843
PSA	132.7
MR	175.021
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.70841
PM7_Total_Energy_ev	-6798.03832
PM7_Electronic_Energy_ev	-77129.41082
PM7_Dipole_Debye	6.40016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.309
PM7_LUMO_Energy_ev	-3.265
PM7_COSMO_Area_square_ang	532.71
PM7_COSMO_Volue_cubic_ang	695.38
PM7_Electron_Affinity_ev	3.265
PM7_Ionization_Energy_ev	11.309
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-7.287
PM7_Electronigativity_ev	7.287
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	6.601239308801591
OPENEYE_Name	~{N}-[5-[1-[4-(4-acetylpiperazin-1-ium-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)[NH+]6CCN(CC6)C(=O)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH+]1CCN(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)/p+1/fC32H37N8O3/h36,39H,33H2/q+1
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)/p+1/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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;7.1573,-7.8216,0;2.3277,-4.49,0;3.2486,-3.0195,0;3.1796,-5.0235,0;4.1005,-3.5531,0;6.3485,-6.2915,0;5.4276,-7.7617,0;5.4967,-5.758,0;4.5758,-7.2282,0;2.3665,-3.4907,0;4.0703,-4.5578,0;7.1213,-8.8209,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.3098,-7.2908,0;4.6061,-6.2237,0;0,1,0;5.3689,2.9872,0;5.724,1.2919,0;8.0407,-7.353,0;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;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;6.8373,-6.3969,0;6.5367,-5.8283,0;5.093,-8.1333,0;5.7358,-8.1555,0;5.8323,-5.3874,0;5.1908,-5.3625,0;4.0865,-7.1256,0;4.3889,-7.692,0;1.8712,-3.5593,0;4.5654,-4.4877,0;7.621,-8.8389,0;6.6216,-8.8029,0;7.1033,-9.3206,0;-.433,1.25,0;.433,1.25,0;5.5248,3.4623,0;4.1111,-6.2937,0;
Duplicates	ChEBI188596_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188596_p7.sdf