CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199941_p7 (2542935)

Formula C₂₇H₂₉N₆O₂

MW 469.57

InChIKey AMADCPJGBSNNOL-DTUTWZRCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.973

PSA 87.58

MR 145.184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.34338

PM7_Total_Energy_ev -5407.20687

PM7_Electronic_Energy_ev -52116.49328

PM7_Dipole_Debye 31.84776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 462.94

PM7_COSMO_Volue_cubic_ang 567.04

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 5.87

PM7_Global_Hardness_ev 2.935

PM7_Global_Softness_ev 0.34071550255536626

PM7_Chemical_Potential_ev -6.889

PM7_Electronigativity_ev 6.889

PM7_Back_Donation_Energy_ev -0.73375

PM7_Electrophilicity_ev 8.084892844974446

OPENEYE_Name 7-[[2-[2-methyl-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(cc5C)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC27H29N6O2/h28-29,32H/q+1

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)/p+1

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-8.549,.0528,0;-7.6837,1.5564,0;-9.4202,.5541,0;-8.5549,2.0577,0;-5.9502,-2.4438,0;-11.1498,1.2494,0;-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;-8.2264,-.3292,0;-8.8695,-.331,0;-7.5129,2.0263,0;-7.1914,1.4694,0;-9.5896,.0837,0;-9.913,.6384,0;-8.8753,2.4415,0;-8.2333,2.4406,0;-5.4502,-2.4446,0;-6.4502,-2.443,0;-5.9509,-2.9438,0;-11.0613,.7573,0;-11.2382,1.7416,0;-11.6419,1.161,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.5981,2.029,0;

Duplicates CHEMBL5199941_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.sdf

Formula	C₂₇H₂₉N₆O₂
MW	469.57
InChIKey	AMADCPJGBSNNOL-DTUTWZRCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.973
PSA	87.58
MR	145.184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.34338
PM7_Total_Energy_ev	-5407.20687
PM7_Electronic_Energy_ev	-52116.49328
PM7_Dipole_Debye	31.84776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	462.94
PM7_COSMO_Volue_cubic_ang	567.04
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	5.87
PM7_Global_Hardness_ev	2.935
PM7_Global_Softness_ev	0.34071550255536626
PM7_Chemical_Potential_ev	-6.889
PM7_Electronigativity_ev	6.889
PM7_Back_Donation_Energy_ev	-0.73375
PM7_Electrophilicity_ev	8.084892844974446
OPENEYE_Name	7-[[2-[2-methyl-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(cc5C)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC27H29N6O2/h28-29,32H/q+1
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)/p+1
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-8.549,.0528,0;-7.6837,1.5564,0;-9.4202,.5541,0;-8.5549,2.0577,0;-5.9502,-2.4438,0;-11.1498,1.2494,0;-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;-8.2264,-.3292,0;-8.8695,-.331,0;-7.5129,2.0263,0;-7.1914,1.4694,0;-9.5896,.0837,0;-9.913,.6384,0;-8.8753,2.4415,0;-8.2333,2.4406,0;-5.4502,-2.4446,0;-6.4502,-2.443,0;-5.9509,-2.9438,0;-11.0613,.7573,0;-11.2382,1.7416,0;-11.6419,1.161,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.5981,2.029,0;
Duplicates	CHEMBL5199941_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p7.sdf