CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199941_p0 (2542934)

Formula C₂₇H₂₈N₆O₂

MW 468.56

InChIKey AMADCPJGBSNNOL-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.7588

PSA 86.38

MR 144.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.63266

PM7_Total_Energy_ev -5400.09182

PM7_Electronic_Energy_ev -52474.31564

PM7_Dipole_Debye 3.56976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.531

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 451.71

PM7_COSMO_Volue_cubic_ang 567.69

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 7.531

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 2.321280142857143

OPENEYE_Name 7-[[2-[2-methyl-4-(4-methylpiperazin-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(cc5C)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES CN1CCN(CC1)c1ccc(c(c1)C)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,12,11,13,9,14,19,15,10,16,17,18,30,33,28,29,32,31,34,35/E:(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d7;s4d12;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;s12;;s16d18;d17s18;s8s16;s13s22s23;s24s25s27;s14s18;d19;s15s17;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;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9545,.5614,0;-5.0832,.06,0;-3.5567,1.1937,0;;-6.8199,-.9424,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-5.9486,-1.4438,0;-6.8184,.0576,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.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;-7.6837,1.5564,0;-8.549,.0528,0;-8.5549,2.0577,0;-9.4202,.5541,0;-5.9502,-2.4438,0;-10.2941,2.0578,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6851,.5564,0;-9.4274,1.5591,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9559,1.0614,0;-4.6513,.3119,0;-3.5558,.6937,0;.1545,.4755,0;-7.2529,-1.1924,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-7.1914,1.4694,0;-7.5129,2.0263,0;-8.8695,-.331,0;-8.2264,-.3292,0;-8.2333,2.4406,0;-8.8753,2.4415,0;-9.913,.6384,0;-9.5896,.0837,0;-5.4502,-2.4446,0;-6.4502,-2.443,0;-5.9509,-2.9438,0;-10.5435,1.6245,0;-10.0447,2.4912,0;-10.7275,2.3072,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5199941_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.sdf

Formula	C₂₇H₂₈N₆O₂
MW	468.56
InChIKey	AMADCPJGBSNNOL-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.7588
PSA	86.38
MR	144.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.63266
PM7_Total_Energy_ev	-5400.09182
PM7_Electronic_Energy_ev	-52474.31564
PM7_Dipole_Debye	3.56976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.531
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	451.71
PM7_COSMO_Volue_cubic_ang	567.69
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	7.531
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	2.321280142857143
OPENEYE_Name	7-[[2-[2-methyl-4-(4-methylpiperazin-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(cc5C)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	CN1CCN(CC1)c1ccc(c(c1)C)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,12,11,13,9,14,19,15,10,16,17,18,30,33,28,29,32,31,34,35/E:(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d7;s4d12;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;s12;;s16d18;d17s18;s8s16;s13s22s23;s24s25s27;s14s18;d19;s15s17;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;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9545,.5614,0;-5.0832,.06,0;-3.5567,1.1937,0;;-6.8199,-.9424,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-5.9486,-1.4438,0;-6.8184,.0576,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.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;-7.6837,1.5564,0;-8.549,.0528,0;-8.5549,2.0577,0;-9.4202,.5541,0;-5.9502,-2.4438,0;-10.2941,2.0578,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6851,.5564,0;-9.4274,1.5591,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9559,1.0614,0;-4.6513,.3119,0;-3.5558,.6937,0;.1545,.4755,0;-7.2529,-1.1924,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-7.1914,1.4694,0;-7.5129,2.0263,0;-8.8695,-.331,0;-8.2264,-.3292,0;-8.2333,2.4406,0;-8.8753,2.4415,0;-9.913,.6384,0;-9.5896,.0837,0;-5.4502,-2.4446,0;-6.4502,-2.443,0;-5.9509,-2.9438,0;-10.5435,1.6245,0;-10.0447,2.4912,0;-10.7275,2.3072,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5199941_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.sdf