CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199347_p7 (2542305)

Formula C₃₃H₄₂N₇O

MW 552.74

InChIKey QENAKPQKNQSLHJ-LTGKCNINNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 6.2662

PSA 83.54

MR 173.178

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.43618

PM7_Total_Energy_ev -6210.51508

PM7_Electronic_Energy_ev -65491.32106

PM7_Dipole_Debye 41.5242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 566.78

PM7_COSMO_Volue_cubic_ang 703.57

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 5.292

PM7_Global_Hardness_ev 2.646

PM7_Global_Softness_ev 0.3779289493575208

PM7_Chemical_Potential_ev -6.509

PM7_Electronigativity_ev 6.509

PM7_Back_Donation_Energy_ev -0.6615

PM7_Electrophilicity_ev 8.00587320483749

OPENEYE_Name 2-[6-[6-cyclopropyl-2-[4-(9-methyl-3-aza-9-azoniaspiro[5.5]undecan-3-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol

SMILES c1cc(nc(c1)n2c(cc3c2nc(nc3)Nc4ccc(cc4)N5CCC6(CC5)CC[NH+](CC6)C)C7CC7)C(C)(C)O

Canonical_SMILES C[NH+]1CCC2(CC1)CCN(CC2)c1ccc(cc1)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2)C1CC1

InChI 1/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/p+1/fC33H42N7O/h35,38H/q+1

InChI_3D 1S/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/p+1

AuxInfo 1/1/N:30,31,32,1,6,7,18,19,4,5,2,3,22,23,20,21,26,27,24,25,8,9,28,10,12,11,13,14,16,15,17,33,29,34,40,35,36,39,38,37,41/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;d8;s6;s10;d7;;;s18;;;;;s20;s21;s22;s23;s13s18s19;s20s21s22s23;;;;s14s30s31;s9d17;d14s16;d15s17;s13s15s16;s11s24s25;s26s27s32;s12s17;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;s39;/rC:-8.83,.8744,0;-1.4963,-.8696,0;-1.4987,.8654,0;-2.5015,-.871,0;-2.5039,.864,0;-9.7829,.571,0;-8.0869,.2052,0;-6.1837,-3.3596,0;-4.5041,-2.6172,0;-5.5097,-2.6114,0;-1,-.0014,0;-3.0104,-.0042,0;-7.1037,-2.9501,0;-9.9948,-.4116,0;-6.0133,-1.7392,0;-8.2988,-.7774,0;-4.5092,-.8723,0;-7.6277,-4.3919,0;-8.6125,-4.2186,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;-7.9697,-3.4502,0;2.0231,.0024,0;-11.9657,.0104,0;-11.359,-1.8953,0;5.3655,-1.1376,0;-11.6624,-.9425,0;-4.0063,-1.7434,0;-9.2539,-1.0908,0;-5.5098,-.8751,0;-6.9984,-1.9485,0;;4.0306,-.006,0;-4.0104,-.0056,0;-12.6152,-1.2458,0;-8.7246,1.3632,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-10.153,.9072,0;-7.6111,.3589,0;-6.0798,-3.8487,0;-4.2541,-3.0502,0;-7.6276,-4.8919,0;-7.1352,-4.3052,0;-9.0458,-3.9691,0;-8.7832,-4.6886,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-8.2914,-3.0674,0;-11.4893,.1621,0;-12.4422,-.1412,0;-12.1174,.4869,0;-11.8355,-2.047,0;-10.8826,-1.7437,0;-11.2073,-2.3718,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-4.261,.4271,0;-12.9848,-.909,0;4.4149,.3138,0;

Duplicates CHEMBL5199347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.sdf

Formula	C₃₃H₄₂N₇O
MW	552.74
InChIKey	QENAKPQKNQSLHJ-LTGKCNINNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	6.2662
PSA	83.54
MR	173.178
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.43618
PM7_Total_Energy_ev	-6210.51508
PM7_Electronic_Energy_ev	-65491.32106
PM7_Dipole_Debye	41.5242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	566.78
PM7_COSMO_Volue_cubic_ang	703.57
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	5.292
PM7_Global_Hardness_ev	2.646
PM7_Global_Softness_ev	0.3779289493575208
PM7_Chemical_Potential_ev	-6.509
PM7_Electronigativity_ev	6.509
PM7_Back_Donation_Energy_ev	-0.6615
PM7_Electrophilicity_ev	8.00587320483749
OPENEYE_Name	2-[6-[6-cyclopropyl-2-[4-(9-methyl-3-aza-9-azoniaspiro[5.5]undecan-3-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol
SMILES	c1cc(nc(c1)n2c(cc3c2nc(nc3)Nc4ccc(cc4)N5CCC6(CC5)CC[NH+](CC6)C)C7CC7)C(C)(C)O
Canonical_SMILES	C[NH+]1CCC2(CC1)CCN(CC2)c1ccc(cc1)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2)C1CC1
InChI	1/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/p+1/fC33H42N7O/h35,38H/q+1
InChI_3D	1S/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/p+1
AuxInfo	1/1/N:30,31,32,1,6,7,18,19,4,5,2,3,22,23,20,21,26,27,24,25,8,9,28,10,12,11,13,14,16,15,17,33,29,34,40,35,36,39,38,37,41/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;d8;s6;s10;d7;;;s18;;;;;s20;s21;s22;s23;s13s18s19;s20s21s22s23;;;;s14s30s31;s9d17;d14s16;d15s17;s13s15s16;s11s24s25;s26s27s32;s12s17;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;s39;/rC:-8.83,.8744,0;-1.4963,-.8696,0;-1.4987,.8654,0;-2.5015,-.871,0;-2.5039,.864,0;-9.7829,.571,0;-8.0869,.2052,0;-6.1837,-3.3596,0;-4.5041,-2.6172,0;-5.5097,-2.6114,0;-1,-.0014,0;-3.0104,-.0042,0;-7.1037,-2.9501,0;-9.9948,-.4116,0;-6.0133,-1.7392,0;-8.2988,-.7774,0;-4.5092,-.8723,0;-7.6277,-4.3919,0;-8.6125,-4.2186,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;-7.9697,-3.4502,0;2.0231,.0024,0;-11.9657,.0104,0;-11.359,-1.8953,0;5.3655,-1.1376,0;-11.6624,-.9425,0;-4.0063,-1.7434,0;-9.2539,-1.0908,0;-5.5098,-.8751,0;-6.9984,-1.9485,0;;4.0306,-.006,0;-4.0104,-.0056,0;-12.6152,-1.2458,0;-8.7246,1.3632,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-10.153,.9072,0;-7.6111,.3589,0;-6.0798,-3.8487,0;-4.2541,-3.0502,0;-7.6276,-4.8919,0;-7.1352,-4.3052,0;-9.0458,-3.9691,0;-8.7832,-4.6886,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-8.2914,-3.0674,0;-11.4893,.1621,0;-12.4422,-.1412,0;-12.1174,.4869,0;-11.8355,-2.047,0;-10.8826,-1.7437,0;-11.2073,-2.3718,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-4.261,.4271,0;-12.9848,-.909,0;4.4149,.3138,0;
Duplicates	CHEMBL5199347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p7.sdf