CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192647_p0 (2535056)

Formula C₂₉H₃₀N₆O₃

MW 510.59

InChIKey HSLRHEPMZIRWMU-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.99

logP 4.5278

PSA 95.61

MR 152.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.47501

PM7_Total_Energy_ev -5966.86993

PM7_Electronic_Energy_ev -58874.03496

PM7_Dipole_Debye 1.8366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 490.59

PM7_COSMO_Volue_cubic_ang 612.18

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 2.5175767840087326

OPENEYE_Name 7-[[2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-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(c(c5)C)N6CCN(CC6)C7COC7)C(=O)CC2

Canonical_SMILES Cc1cc(ccc1N1CCN(CC1)C1COC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)

AuxInfo 1/1/N:29,1,2,5,20,4,3,21,6,8,24,25,22,23,7,26,27,12,11,14,28,9,13,19,15,10,16,17,18,32,35,30,31,34,33,36,37,38/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26s27;s12;s16d18;d17s18;s8s16;s13s22s23;s24s25s28;s14s18;d19;s26s27;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s32;s35;/rC:-5.0776,2.0711,0;-5.084,3.0767,0;-5.3044,.1873,0;-4.4332,-.3141,0;-4.2063,1.5687,0;;-5.2986,-1.8179,0;.592,-.8146,0;-.9578,-.311,0;-3.338,3.0719,0;-4.2104,3.575,0;-6.1698,-1.3165,0;-6.1683,-.3165,0;-4.4258,-1.3192,0;-3.3413,2.0719,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-2.5899,3.7462,0;-4.0014,4.5601,0;-3,4.666,0;-7.0337,1.1823,0;-7.899,-.3213,0;-7.9048,1.6836,0;-8.7701,.18,0;-11.1608,2.5566,0;-10.7928,1.1912,0;-10.2941,2.0578,0;-7.6854,-2.1914,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.035,.1823,0;-8.7773,1.185,0;-3.5591,-1.818,0;-1.6116,3.5388,0;-11.6595,1.6899,0;-1.8258,1.1969,0;-5.5097,1.8196,0;-5.5172,3.3265,0;-5.3058,.6873,0;-4.0013,-.0622,0;-4.2053,1.0687,0;.1545,.4755,0;-5.2994,-2.3179,0;1.092,-.8146,0;-4.4987,4.6121,0;-4.0017,5.0601,0;-3.1043,5.155,0;-2.5246,4.8208,0;-6.5413,1.0953,0;-6.8629,1.6522,0;-8.2195,-.7051,0;-7.5763,-.7033,0;-7.5832,2.0665,0;-8.2253,2.0674,0;-9.263,.2643,0;-8.9396,-.2904,0;-10.9114,2.9899,0;-11.5941,2.806,0;-11.0422,.7578,0;-10.3595,.9418,0;-10.0447,2.4912,0;-7.4354,-2.6245,0;-7.9354,-1.7584,0;-8.1184,-2.4414,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5192647_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.sdf

Formula	C₂₉H₃₀N₆O₃
MW	510.59
InChIKey	HSLRHEPMZIRWMU-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.99
logP	4.5278
PSA	95.61
MR	152.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.47501
PM7_Total_Energy_ev	-5966.86993
PM7_Electronic_Energy_ev	-58874.03496
PM7_Dipole_Debye	1.8366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	490.59
PM7_COSMO_Volue_cubic_ang	612.18
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	2.5175767840087326
OPENEYE_Name	7-[[2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-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(c(c5)C)N6CCN(CC6)C7COC7)C(=O)CC2
Canonical_SMILES	Cc1cc(ccc1N1CCN(CC1)C1COC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)
AuxInfo	1/1/N:29,1,2,5,20,4,3,21,6,8,24,25,22,23,7,26,27,12,11,14,28,9,13,19,15,10,16,17,18,32,35,30,31,34,33,36,37,38/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26s27;s12;s16d18;d17s18;s8s16;s13s22s23;s24s25s28;s14s18;d19;s26s27;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s32;s35;/rC:-5.0776,2.0711,0;-5.084,3.0767,0;-5.3044,.1873,0;-4.4332,-.3141,0;-4.2063,1.5687,0;;-5.2986,-1.8179,0;.592,-.8146,0;-.9578,-.311,0;-3.338,3.0719,0;-4.2104,3.575,0;-6.1698,-1.3165,0;-6.1683,-.3165,0;-4.4258,-1.3192,0;-3.3413,2.0719,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-2.5899,3.7462,0;-4.0014,4.5601,0;-3,4.666,0;-7.0337,1.1823,0;-7.899,-.3213,0;-7.9048,1.6836,0;-8.7701,.18,0;-11.1608,2.5566,0;-10.7928,1.1912,0;-10.2941,2.0578,0;-7.6854,-2.1914,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.035,.1823,0;-8.7773,1.185,0;-3.5591,-1.818,0;-1.6116,3.5388,0;-11.6595,1.6899,0;-1.8258,1.1969,0;-5.5097,1.8196,0;-5.5172,3.3265,0;-5.3058,.6873,0;-4.0013,-.0622,0;-4.2053,1.0687,0;.1545,.4755,0;-5.2994,-2.3179,0;1.092,-.8146,0;-4.4987,4.6121,0;-4.0017,5.0601,0;-3.1043,5.155,0;-2.5246,4.8208,0;-6.5413,1.0953,0;-6.8629,1.6522,0;-8.2195,-.7051,0;-7.5763,-.7033,0;-7.5832,2.0665,0;-8.2253,2.0674,0;-9.263,.2643,0;-8.9396,-.2904,0;-10.9114,2.9899,0;-11.5941,2.806,0;-11.0422,.7578,0;-10.3595,.9418,0;-10.0447,2.4912,0;-7.4354,-2.6245,0;-7.9354,-1.7584,0;-8.1184,-2.4414,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5192647_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p0.sdf