CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193404_p0 (2535900)

Formula C₃₂H₃₆N₈O₂

MW 564.69

InChIKey FCROXJLFKRXGCX-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 5.6405

PSA 107.42

MR 174.568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.82646

PM7_Total_Energy_ev -6494.84614

PM7_Electronic_Energy_ev -68417.31804

PM7_Dipole_Debye 3.14241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.25

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 552.14

PM7_COSMO_Volue_cubic_ang 684.61

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.25

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.8608616941529235

OPENEYE_Name 7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-~{N}-phenyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5ccc(c(c5)NC(=O)C=C)N6CCN(CC6)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CCN(CC1)C)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)Nc1ccccc1

InChI 1/C32H36N8O2/c1-3-29(41)36-26-20-24(13-14-27(26)39-17-15-38(2)16-18-39)35-32-33-21-22-19-28(31(42)34-23-9-5-4-6-10-23)40(30(22)37-32)25-11-7-8-12-25/h3-6,9-10,13-14,19-21,25H,1,7-8,11-12,15-18H2,2H3,(H,34,42)(H,36,41)(H,33,35,37)/f/h34-36H

InChI_3D 1S/C32H36N8O2/c1-3-29(41)36-26-20-24(13-14-27(26)39-17-15-38(2)16-18-39)35-32-33-21-22-19-28(31(42)34-23-9-5-4-6-10-23)40(30(22)37-32)25-11-7-8-12-25/h3-6,9-10,13-14,19-21,25H,1,7-8,11-12,15-18H2,2H3,(H,34,42)(H,36,41)(H,33,35,37)

AuxInfo 1/1/N:19,32,20,1,2,3,23,24,5,6,25,26,7,4,29,30,27,28,8,9,10,11,13,14,31,15,12,16,22,17,21,18,33,39,38,40,34,37,36,35,42,41/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8d10;s4;d5s6;s7d9;s9d12;d8;s11;;;d19;s16;s20;;s23;s23;s24;;;s27;s28;s25s26;;s10d18;d17s18;s16s17s31;s12s27s28;s29s30s32;s14s18;s13s21;s15s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s38;s39;s40;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;-6.1608,-1.3242,0;3.5997,-.8159,0;3.5996,.9191,0;-5.2919,-1.8192,0;;-4.4287,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1637,-.319,0;3.0919,.0516,0;-4.4258,-1.3192,0;-5.2977,.1912,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5742,3.1961,0;-4.4388,2.6937,0;1.592,-.8145,0;-4.4359,1.6937,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6873,1.5472,0;-8.546,.0398,0;-8.5607,2.0447,0;-9.4194,.5373,0;.5407,-3.2938,0;-10.2999,2.0372,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6843,.5472,0;-9.431,1.5422,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.3005,1.1912,0;2.0921,-1.6805,0;-3.5685,1.1961,0;5.6023,.0517,0;4.8556,-1.2485,0;4.8554,1.3518,0;-6.5928,-1.576,0;3.351,-1.2497,0;3.3509,1.3528,0;-5.2905,-2.3192,0;.1545,.4755,0;-3.9957,-.0641,0;-1.8258,.6969,0;-3.5756,3.6961,0;-3.1405,2.9474,0;-4.8725,2.9424,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-7.1946,1.4623,0;-7.5186,2.0179,0;-8.8648,-.3454,0;-8.2217,-.3407,0;-8.2408,2.429,0;-8.8828,2.4271,0;-9.9126,.6194,0;-9.5867,.0661,0;.9971,-3.0895,0;-10.0524,2.4716,0;-10.5474,1.6027,0;-10.7344,2.2846,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7342,1.44,0;

Duplicates CHEMBL5193404_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.sdf

Formula	C₃₂H₃₆N₈O₂
MW	564.69
InChIKey	FCROXJLFKRXGCX-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	5.6405
PSA	107.42
MR	174.568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.82646
PM7_Total_Energy_ev	-6494.84614
PM7_Electronic_Energy_ev	-68417.31804
PM7_Dipole_Debye	3.14241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.25
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	552.14
PM7_COSMO_Volue_cubic_ang	684.61
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.25
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.8608616941529235
OPENEYE_Name	7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-~{N}-phenyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5ccc(c(c5)NC(=O)C=C)N6CCN(CC6)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CCN(CC1)C)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)Nc1ccccc1
InChI	1/C32H36N8O2/c1-3-29(41)36-26-20-24(13-14-27(26)39-17-15-38(2)16-18-39)35-32-33-21-22-19-28(31(42)34-23-9-5-4-6-10-23)40(30(22)37-32)25-11-7-8-12-25/h3-6,9-10,13-14,19-21,25H,1,7-8,11-12,15-18H2,2H3,(H,34,42)(H,36,41)(H,33,35,37)/f/h34-36H
InChI_3D	1S/C32H36N8O2/c1-3-29(41)36-26-20-24(13-14-27(26)39-17-15-38(2)16-18-39)35-32-33-21-22-19-28(31(42)34-23-9-5-4-6-10-23)40(30(22)37-32)25-11-7-8-12-25/h3-6,9-10,13-14,19-21,25H,1,7-8,11-12,15-18H2,2H3,(H,34,42)(H,36,41)(H,33,35,37)
AuxInfo	1/1/N:19,32,20,1,2,3,23,24,5,6,25,26,7,4,29,30,27,28,8,9,10,11,13,14,31,15,12,16,22,17,21,18,33,39,38,40,34,37,36,35,42,41/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8d10;s4;d5s6;s7d9;s9d12;d8;s11;;;d19;s16;s20;;s23;s23;s24;;;s27;s28;s25s26;;s10d18;d17s18;s16s17s31;s12s27s28;s29s30s32;s14s18;s13s21;s15s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s38;s39;s40;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;-6.1608,-1.3242,0;3.5997,-.8159,0;3.5996,.9191,0;-5.2919,-1.8192,0;;-4.4287,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1637,-.319,0;3.0919,.0516,0;-4.4258,-1.3192,0;-5.2977,.1912,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5742,3.1961,0;-4.4388,2.6937,0;1.592,-.8145,0;-4.4359,1.6937,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6873,1.5472,0;-8.546,.0398,0;-8.5607,2.0447,0;-9.4194,.5373,0;.5407,-3.2938,0;-10.2999,2.0372,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6843,.5472,0;-9.431,1.5422,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.3005,1.1912,0;2.0921,-1.6805,0;-3.5685,1.1961,0;5.6023,.0517,0;4.8556,-1.2485,0;4.8554,1.3518,0;-6.5928,-1.576,0;3.351,-1.2497,0;3.3509,1.3528,0;-5.2905,-2.3192,0;.1545,.4755,0;-3.9957,-.0641,0;-1.8258,.6969,0;-3.5756,3.6961,0;-3.1405,2.9474,0;-4.8725,2.9424,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-7.1946,1.4623,0;-7.5186,2.0179,0;-8.8648,-.3454,0;-8.2217,-.3407,0;-8.2408,2.429,0;-8.8828,2.4271,0;-9.9126,.6194,0;-9.5867,.0661,0;.9971,-3.0895,0;-10.0524,2.4716,0;-10.5474,1.6027,0;-10.7344,2.2846,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7342,1.44,0;
Duplicates	CHEMBL5193404_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193404_p0.sdf