CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197982_p7 (2540885)

Formula C₃₄H₄₃N₈O₃

MW 611.77

InChIKey GMOUEPVBDYBWEM-QCSXKUDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.24

logP 4.7835

PSA 117.85

MR 182.547

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.7737

PM7_Total_Energy_ev -7123.83388

PM7_Electronic_Energy_ev -80837.95204

PM7_Dipole_Debye 27.36802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 586.71

PM7_COSMO_Volue_cubic_ang 767.25

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -6.9785

PM7_Electronigativity_ev 6.9785

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 7.73375611402255

OPENEYE_Name 2-[4-[[7-cyclopentyl-6-(m-tolylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2cccc(c2)C)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C34H42N8O3/c1-7-31(43)37-26-19-27(30(45-6)20-28(26)41(5)16-15-40(3)4)38-34-35-21-23-18-29(33(44)36-24-12-10-11-22(2)17-24)42(32(23)39-34)25-13-8-9-14-25/h7,10-12,17-21,25H,1,8-9,13-16H2,2-6H3,(H,36,44)(H,37,43)(H,35,38,39)/p+1/fC34H43N8O3/h36-38,40H/q+1

InChI_3D 1S/C34H42N8O3/c1-7-31(43)37-26-19-27(30(45-6)20-28(26)41(5)16-15-40(3)4)38-34-35-21-23-18-29(33(44)36-24-12-10-11-22(2)17-24)42(32(23)39-34)25-13-8-9-14-25/h7,10-12,17-21,25H,1,8-9,13-16H2,2-6H3,(H,36,44)(H,37,43)(H,35,38,39)/p+1

AuxInfo 1/1/N:19,28,30,31,29,32,20,23,24,1,2,3,25,26,34,33,5,4,6,7,8,10,9,11,27,12,13,14,16,15,22,17,21,18,35,39,40,38,36,42,41,37,44,43,45/E:(3,4)(8,9)(13,14)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d5;d3s5;d6;s6;d7s12;s7d13;d4;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;s10;;;;;;s33;s8d18;d17s18;s16s17s27;s13s18;s11s21;s12s22;s14s29s33;s30s31s34;d21;d22;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s42;/rC:4.6049,-.8158,0;5.1023,.0517,0;3.5997,-.8159,0;;3.5996,.9191,0;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;4.6048,.9192,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;1.592,-.8145,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;5.106,1.7845,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;4.8556,-1.2485,0;5.6023,.0517,0;3.351,-1.2497,0;.1545,.4755,0;3.3509,1.3528,0;-3.9913,-.0641,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.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;.9971,-3.0895,0;4.6733,2.0351,0;5.5387,1.5339,0;5.3566,2.2171,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;

Duplicates CHEMBL5197982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.sdf

Formula	C₃₄H₄₃N₈O₃
MW	611.77
InChIKey	GMOUEPVBDYBWEM-QCSXKUDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.24
logP	4.7835
PSA	117.85
MR	182.547
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.7737
PM7_Total_Energy_ev	-7123.83388
PM7_Electronic_Energy_ev	-80837.95204
PM7_Dipole_Debye	27.36802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	586.71
PM7_COSMO_Volue_cubic_ang	767.25
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-6.9785
PM7_Electronigativity_ev	6.9785
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	7.73375611402255
OPENEYE_Name	2-[4-[[7-cyclopentyl-6-(m-tolylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2cccc(c2)C)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C34H42N8O3/c1-7-31(43)37-26-19-27(30(45-6)20-28(26)41(5)16-15-40(3)4)38-34-35-21-23-18-29(33(44)36-24-12-10-11-22(2)17-24)42(32(23)39-34)25-13-8-9-14-25/h7,10-12,17-21,25H,1,8-9,13-16H2,2-6H3,(H,36,44)(H,37,43)(H,35,38,39)/p+1/fC34H43N8O3/h36-38,40H/q+1
InChI_3D	1S/C34H42N8O3/c1-7-31(43)37-26-19-27(30(45-6)20-28(26)41(5)16-15-40(3)4)38-34-35-21-23-18-29(33(44)36-24-12-10-11-22(2)17-24)42(32(23)39-34)25-13-8-9-14-25/h7,10-12,17-21,25H,1,8-9,13-16H2,2-6H3,(H,36,44)(H,37,43)(H,35,38,39)/p+1
AuxInfo	1/1/N:19,28,30,31,29,32,20,23,24,1,2,3,25,26,34,33,5,4,6,7,8,10,9,11,27,12,13,14,16,15,22,17,21,18,35,39,40,38,36,42,41,37,44,43,45/E:(3,4)(8,9)(13,14)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d5;d3s5;d6;s6;d7s12;s7d13;d4;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;s10;;;;;;s33;s8d18;d17s18;s16s17s27;s13s18;s11s21;s12s22;s14s29s33;s30s31s34;d21;d22;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s42;/rC:4.6049,-.8158,0;5.1023,.0517,0;3.5997,-.8159,0;;3.5996,.9191,0;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;4.6048,.9192,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;1.592,-.8145,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;5.106,1.7845,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;4.8556,-1.2485,0;5.6023,.0517,0;3.351,-1.2497,0;.1545,.4755,0;3.3509,1.3528,0;-3.9913,-.0641,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.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;.9971,-3.0895,0;4.6733,2.0351,0;5.5387,1.5339,0;5.3566,2.2171,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5197982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197982_p7.sdf