CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198291_p7 (2541204)

Formula C₂₇H₂₉N₆O₃

MW 485.56

InChIKey JOHODJPJVIVEGD-PZLADLGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.6732

PSA 96.81

MR 146.71

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.08028

PM7_Total_Energy_ev -5701.92322

PM7_Electronic_Energy_ev -55082.57217

PM7_Dipole_Debye 32.12835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 476.07

PM7_COSMO_Volue_cubic_ang 580.5

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 5.823

PM7_Global_Hardness_ev 2.9115

PM7_Global_Softness_ev 0.34346556757685043

PM7_Chemical_Potential_ev -6.9095

PM7_Electronigativity_ev 6.9095

PM7_Back_Donation_Energy_ev -0.727875

PM7_Electrophilicity_ev 8.198727503005324

OPENEYE_Name 7-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CC[NH+](CC1)C

InChI 1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/p+1/fC27H29N6O3/h28-29,32H/q+1

InChI_3D 1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,11,12,9,13,19,14,15,10,16,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9411,.5589,0;-5.0743,.0601,0;-3.5567,1.1937,0;;-6.8109,-.9425,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8093,.0627,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-5.9442,-1.4515,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-8.54,.0655,0;-7.6681,1.5653,0;-9.4089,.5707,0;-8.537,2.0705,0;-10.0021,3.223,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-9.4117,1.5757,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.9457,-2.4515,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9403,1.0589,0;-4.6413,.31,0;-3.5558,.6937,0;.1545,.4755,0;-7.245,-1.1905,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-8.219,-.3178,0;-8.8622,-.3168,0;-7.4952,2.0345,0;-7.1761,1.4761,0;-9.5804,.101,0;-9.9014,.6571,0;-8.8558,2.4557,0;-8.2137,2.4519,0;-10.4728,3.0544,0;-9.5315,3.3917,0;-10.1708,3.6937,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.9042,1.4894,0;

Duplicates CHEMBL5198291_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.sdf

Formula	C₂₇H₂₉N₆O₃
MW	485.56
InChIKey	JOHODJPJVIVEGD-PZLADLGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.6732
PSA	96.81
MR	146.71
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.08028
PM7_Total_Energy_ev	-5701.92322
PM7_Electronic_Energy_ev	-55082.57217
PM7_Dipole_Debye	32.12835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	476.07
PM7_COSMO_Volue_cubic_ang	580.5
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	5.823
PM7_Global_Hardness_ev	2.9115
PM7_Global_Softness_ev	0.34346556757685043
PM7_Chemical_Potential_ev	-6.9095
PM7_Electronigativity_ev	6.9095
PM7_Back_Donation_Energy_ev	-0.727875
PM7_Electrophilicity_ev	8.198727503005324
OPENEYE_Name	7-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CC[NH+](CC1)C
InChI	1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/p+1/fC27H29N6O3/h28-29,32H/q+1
InChI_3D	1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,11,12,9,13,19,14,15,10,16,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9411,.5589,0;-5.0743,.0601,0;-3.5567,1.1937,0;;-6.8109,-.9425,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8093,.0627,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-5.9442,-1.4515,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-8.54,.0655,0;-7.6681,1.5653,0;-9.4089,.5707,0;-8.537,2.0705,0;-10.0021,3.223,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-9.4117,1.5757,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.9457,-2.4515,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9403,1.0589,0;-4.6413,.31,0;-3.5558,.6937,0;.1545,.4755,0;-7.245,-1.1905,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-8.219,-.3178,0;-8.8622,-.3168,0;-7.4952,2.0345,0;-7.1761,1.4761,0;-9.5804,.101,0;-9.9014,.6571,0;-8.8558,2.4557,0;-8.2137,2.4519,0;-10.4728,3.0544,0;-9.5315,3.3917,0;-10.1708,3.6937,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.9042,1.4894,0;
Duplicates	CHEMBL5198291_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p7.sdf