CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192643_p7 (2535051)

Formula C₃₅H₄₃N₈O₃

MW 623.78

InChIKey KFDPONMVPIGYRO-ZIBYRJCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 12

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 4.31

logP 6.6419

PSA 117.85

MR 191.636

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.0757

PM7_Total_Energy_ev -7246.83583

PM7_Electronic_Energy_ev -81035.80919

PM7_Dipole_Debye 35.97396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev -3.725

PM7_COSMO_Area_square_ang 610.1

PM7_COSMO_Volue_cubic_ang 756.73

PM7_Electron_Affinity_ev 3.725

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 6.277

PM7_Global_Hardness_ev 3.1385

PM7_Global_Softness_ev 0.3186235462800701

PM7_Chemical_Potential_ev -6.8635

PM7_Electronigativity_ev 6.8635

PM7_Back_Donation_Energy_ev -0.784625

PM7_Electrophilicity_ev 7.504800422176199

OPENEYE_Name 7-cyclopentyl-2-[4-(4-isopropylpiperazin-4-ium-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-~{N}-phenyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N6CC[NH+](CC6)C(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2)c(cc1N1CC[NH+](CC1)C(C)C)OC

InChI 1/C35H42N8O3/c1-5-32(44)38-27-20-28(31(46-4)21-29(27)42-17-15-41(16-18-42)23(2)3)39-35-36-22-24-19-30(34(45)37-25-11-7-6-8-12-25)43(33(24)40-35)26-13-9-10-14-26/h5-8,11-12,19-23,26H,1,9-10,13-18H2,2-4H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1/fC35H43N8O3/h37-39,41H/q+1

InChI_3D 1S/C35H42N8O3/c1-5-32(44)38-27-20-28(31(46-4)21-29(27)42-17-15-41(16-18-42)23(2)3)39-35-36-22-24-19-30(34(45)37-25-11-7-6-8-12-25)43(33(24)40-35)26-13-9-10-14-26/h5-8,11-12,19-23,26H,1,9-10,13-18H2,2-4H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1

AuxInfo 1/1/N:19,32,33,34,20,1,2,3,23,24,4,5,25,26,29,30,27,28,6,8,7,9,35,10,12,31,13,14,11,16,15,22,17,21,18,36,42,43,41,37,40,39,38,45,44,46/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s6d9;d7;d4s5;d8s11;s8;s7d14;d6;s10;;;d19;s16;s20;;s23;s23;s24;;;s27;s28;s25s26;;;;s32s33;s9d18;d17s18;s16s17s31;s11s27s28;s29s30s35;s14s18;s12s21;s13s22;d21;d22;s15s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s41;s42;s43;s40;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;3.5997,-.8159,0;3.5996,.9191,0;;-6.1608,-1.3165,0;-4.4243,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1593,-.3113,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5543,3.1821,0;-4.4211,2.6835,0;1.592,-.8145,0;-4.4227,1.6835,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6664,1.5682,0;-8.5383,.0684,0;-8.5354,2.0733,0;-9.4073,.5736,0;.5407,-3.2938,0;-10.3379,4.1673,0;-10.9419,2.8885,0;-6.1636,-4.0742,0;-10.0005,3.2259,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6722,.5682,0;-9.4101,1.5785,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2895,1.1848,0;2.0921,-1.6805,0;-3.5574,1.1821,0;-5.2968,-3.5756,0;5.6023,.0517,0;4.8556,-1.2485,0;4.8554,1.3518,0;3.351,-1.2497,0;3.3509,1.3528,0;.1545,.4755,0;-6.595,-1.5646,0;-3.9913,-.0641,0;-1.8258,.6969,0;-3.5536,3.6821,0;-3.1217,2.9315,0;-4.8537,2.9341,0;-.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;-7.1745,1.479,0;-7.4936,2.0374,0;-8.8605,-.3139,0;-8.2174,-.315,0;-8.2121,2.4548,0;-8.8541,2.4586,0;-9.8997,.66,0;-9.5788,.1039,0;.9971,-3.0895,0;-9.8672,4.336,0;-10.8086,3.9986,0;-10.5066,4.638,0;-11.1106,3.3592,0;-10.7732,2.4178,0;-11.4125,2.7198,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-9.5298,3.3946,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7221,1.4355,0;-9.9026,1.4922,0;

Duplicates CHEMBL5192643_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.sdf

Formula	C₃₅H₄₃N₈O₃
MW	623.78
InChIKey	KFDPONMVPIGYRO-ZIBYRJCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	12
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	4.31
logP	6.6419
PSA	117.85
MR	191.636
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.0757
PM7_Total_Energy_ev	-7246.83583
PM7_Electronic_Energy_ev	-81035.80919
PM7_Dipole_Debye	35.97396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	-3.725
PM7_COSMO_Area_square_ang	610.1
PM7_COSMO_Volue_cubic_ang	756.73
PM7_Electron_Affinity_ev	3.725
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	6.277
PM7_Global_Hardness_ev	3.1385
PM7_Global_Softness_ev	0.3186235462800701
PM7_Chemical_Potential_ev	-6.8635
PM7_Electronigativity_ev	6.8635
PM7_Back_Donation_Energy_ev	-0.784625
PM7_Electrophilicity_ev	7.504800422176199
OPENEYE_Name	7-cyclopentyl-2-[4-(4-isopropylpiperazin-4-ium-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-~{N}-phenyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N6CC[NH+](CC6)C(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2)c(cc1N1CC[NH+](CC1)C(C)C)OC
InChI	1/C35H42N8O3/c1-5-32(44)38-27-20-28(31(46-4)21-29(27)42-17-15-41(16-18-42)23(2)3)39-35-36-22-24-19-30(34(45)37-25-11-7-6-8-12-25)43(33(24)40-35)26-13-9-10-14-26/h5-8,11-12,19-23,26H,1,9-10,13-18H2,2-4H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1/fC35H43N8O3/h37-39,41H/q+1
InChI_3D	1S/C35H42N8O3/c1-5-32(44)38-27-20-28(31(46-4)21-29(27)42-17-15-41(16-18-42)23(2)3)39-35-36-22-24-19-30(34(45)37-25-11-7-6-8-12-25)43(33(24)40-35)26-13-9-10-14-26/h5-8,11-12,19-23,26H,1,9-10,13-18H2,2-4H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1
AuxInfo	1/1/N:19,32,33,34,20,1,2,3,23,24,4,5,25,26,29,30,27,28,6,8,7,9,35,10,12,31,13,14,11,16,15,22,17,21,18,36,42,43,41,37,40,39,38,45,44,46/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s6d9;d7;d4s5;d8s11;s8;s7d14;d6;s10;;;d19;s16;s20;;s23;s23;s24;;;s27;s28;s25s26;;;;s32s33;s9d18;d17s18;s16s17s31;s11s27s28;s29s30s35;s14s18;s12s21;s13s22;d21;d22;s15s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s41;s42;s43;s40;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;3.5997,-.8159,0;3.5996,.9191,0;;-6.1608,-1.3165,0;-4.4243,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1593,-.3113,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5543,3.1821,0;-4.4211,2.6835,0;1.592,-.8145,0;-4.4227,1.6835,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6664,1.5682,0;-8.5383,.0684,0;-8.5354,2.0733,0;-9.4073,.5736,0;.5407,-3.2938,0;-10.3379,4.1673,0;-10.9419,2.8885,0;-6.1636,-4.0742,0;-10.0005,3.2259,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6722,.5682,0;-9.4101,1.5785,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2895,1.1848,0;2.0921,-1.6805,0;-3.5574,1.1821,0;-5.2968,-3.5756,0;5.6023,.0517,0;4.8556,-1.2485,0;4.8554,1.3518,0;3.351,-1.2497,0;3.3509,1.3528,0;.1545,.4755,0;-6.595,-1.5646,0;-3.9913,-.0641,0;-1.8258,.6969,0;-3.5536,3.6821,0;-3.1217,2.9315,0;-4.8537,2.9341,0;-.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;-7.1745,1.479,0;-7.4936,2.0374,0;-8.8605,-.3139,0;-8.2174,-.315,0;-8.2121,2.4548,0;-8.8541,2.4586,0;-9.8997,.66,0;-9.5788,.1039,0;.9971,-3.0895,0;-9.8672,4.336,0;-10.8086,3.9986,0;-10.5066,4.638,0;-11.1106,3.3592,0;-10.7732,2.4178,0;-11.4125,2.7198,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-9.5298,3.3946,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7221,1.4355,0;-9.9026,1.4922,0;
Duplicates	CHEMBL5192643_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p7.sdf