CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192643_p0 (2535050)

Formula C₃₅H₄₂N₈O₃

MW 622.77

InChIKey KFDPONMVPIGYRO-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.31

logP 6.4277

PSA 116.65

MR 190.674

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.68558

PM7_Total_Energy_ev -7239.58519

PM7_Electronic_Energy_ev -80516.09795

PM7_Dipole_Debye 4.59141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 607.67

PM7_COSMO_Volue_cubic_ang 751.12

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 2.8152435020047006

OPENEYE_Name 7-cyclopentyl-2-[4-(4-isopropylpiperazin-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)N6CCN(CC6)C(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2)c(cc1N1CCN(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)/f/h37-39H

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)

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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;3.5997,-.8159,0;3.5996,.9191,0;;-5.2999,.1795,0;-5.2942,-1.8256,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1682,-.3268,0;3.0919,.0516,0;-6.161,-1.3269,0;-4.4258,-1.3192,0;-4.4243,-.3141,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-7.8799,-4.3344,0;-7.8843,-3.3344,0;1.592,-.8145,0;-7.0204,-2.8306,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6918,1.5393,0;-8.5505,.0319,0;-8.5652,2.0368,0;-9.4239,.5294,0;.5407,-3.2938,0;-11.825,2.8955,0;-10.4611,3.2694,0;-3.5648,1.1897,0;-10.9561,2.4005,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6888,.5393,0;-9.4355,1.5343,0;-3.5591,-1.818,0;2.0919,.0515,0;-7.0248,-1.8306,0;2.0921,-1.6805,0;-6.1523,-3.3268,0;-3.5605,.1897,0;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;-5.3035,.6795,0;-5.2927,-2.3256,0;-1.8258,.6969,0;-8.3119,-4.5862,0;-7.4458,-4.5825,0;-8.3184,-3.0863,0;-.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;-7.1991,1.4545,0;-7.5231,2.01,0;-8.8693,-.3532,0;-8.2262,-.3486,0;-8.2453,2.4211,0;-8.8873,2.4192,0;-9.9171,.6115,0;-9.5912,.0583,0;.9971,-3.0895,0;-11.5775,3.3299,0;-12.0725,2.461,0;-12.2595,3.143,0;-10.0267,3.0219,0;-10.8956,3.5169,0;-10.2136,3.7039,0;-4.0648,1.1875,0;-3.567,1.6897,0;-3.0648,1.1918,0;-11.2036,1.9661,0;-3.5584,-2.318,0;1.8419,.4845,0;-7.4589,-1.5825,0;

Duplicates CHEMBL5192643_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.sdf

Formula	C₃₅H₄₂N₈O₃
MW	622.77
InChIKey	KFDPONMVPIGYRO-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.31
logP	6.4277
PSA	116.65
MR	190.674
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.68558
PM7_Total_Energy_ev	-7239.58519
PM7_Electronic_Energy_ev	-80516.09795
PM7_Dipole_Debye	4.59141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	607.67
PM7_COSMO_Volue_cubic_ang	751.12
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	2.8152435020047006
OPENEYE_Name	7-cyclopentyl-2-[4-(4-isopropylpiperazin-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)N6CCN(CC6)C(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2)c(cc1N1CCN(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)/f/h37-39H
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)
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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1023,.0517,0;4.6049,-.8158,0;4.6048,.9192,0;3.5997,-.8159,0;3.5996,.9191,0;;-5.2999,.1795,0;-5.2942,-1.8256,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1682,-.3268,0;3.0919,.0516,0;-6.161,-1.3269,0;-4.4258,-1.3192,0;-4.4243,-.3141,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-7.8799,-4.3344,0;-7.8843,-3.3344,0;1.592,-.8145,0;-7.0204,-2.8306,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.6918,1.5393,0;-8.5505,.0319,0;-8.5652,2.0368,0;-9.4239,.5294,0;.5407,-3.2938,0;-11.825,2.8955,0;-10.4611,3.2694,0;-3.5648,1.1897,0;-10.9561,2.4005,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.6888,.5393,0;-9.4355,1.5343,0;-3.5591,-1.818,0;2.0919,.0515,0;-7.0248,-1.8306,0;2.0921,-1.6805,0;-6.1523,-3.3268,0;-3.5605,.1897,0;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;-5.3035,.6795,0;-5.2927,-2.3256,0;-1.8258,.6969,0;-8.3119,-4.5862,0;-7.4458,-4.5825,0;-8.3184,-3.0863,0;-.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;-7.1991,1.4545,0;-7.5231,2.01,0;-8.8693,-.3532,0;-8.2262,-.3486,0;-8.2453,2.4211,0;-8.8873,2.4192,0;-9.9171,.6115,0;-9.5912,.0583,0;.9971,-3.0895,0;-11.5775,3.3299,0;-12.0725,2.461,0;-12.2595,3.143,0;-10.0267,3.0219,0;-10.8956,3.5169,0;-10.2136,3.7039,0;-4.0648,1.1875,0;-3.567,1.6897,0;-3.0648,1.1918,0;-11.2036,1.9661,0;-3.5584,-2.318,0;1.8419,.4845,0;-7.4589,-1.5825,0;
Duplicates	CHEMBL5192643_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192643_p0.sdf