CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194483 (2537096)

Formula C₂₇H₂₅N₅O₄

MW 483.53

InChIKey ZGYJAIPLWRHQQE-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.7468

PSA 101.6

MR 137.907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.26273

PM7_Total_Energy_ev -5762.99249

PM7_Electronic_Energy_ev -54831.43633

PM7_Dipole_Debye 5.11624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.369

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 450.64

PM7_COSMO_Volue_cubic_ang 552.57

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 7.369

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -3.9595

PM7_Electronigativity_ev 3.9595

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 2.29911134330547

OPENEYE_Name 7-[[2-[2-methoxy-4-[(1~{S},4~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N6CC7CC6CO7)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1C[C@@H]2C[C@H]1CO2

InChI 1/C27H25N5O4/c1-34-23-12-16(32-13-18-11-17(32)14-35-18)6-7-20(23)29-27-30-25-19(9-10-28-25)26(31-27)36-22-4-2-3-15-5-8-21(33)24(15)22/h2-4,6-7,9-10,12,17-18H,5,8,11,13-14H2,1H3,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C27H25N5O4/c1-34-23-12-16(32-13-18-11-17(32)14-35-18)6-7-20(23)29-27-30-25-19(9-10-28-25)26(31-27)36-22-4-2-3-15-5-8-21(33)24(15)22/h2-4,6-7,9-10,12,17-18H,5,8,11,13-14H2,1H3,(H2,28,29,30,31)/t17-,18-/m0/s1

AuxInfo 1/1/N:27,1,2,5,20,3,4,21,6,8,22,7,23,24,11,12,25,26,9,13,19,14,15,10,16,17,18,30,32,28,29,31,33,36,34,35/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;;s22s24;s22s23;;s16d18;d17s18;s8s16;s12s23s25;s13s18;d19;s24s26;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s30;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;-8.7536,1.4591,0;-8.5595,.0635,0;-8.5402,2.0942,0;-7.676,1.591,0;-9.4401,.5744,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-3.5591,-1.818,0;-.9621,3.1638,0;-9.4258,1.5923,0;-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;-9.2143,1.6535,0;-8.6844,1.9543,0;-8.2405,-.3215,0;-8.8825,-.3182,0;-8.859,2.4793,0;-8.2168,2.4755,0;-7.2428,1.8407,0;-9.8751,.3279,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5194483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.sdf

Formula	C₂₇H₂₅N₅O₄
MW	483.53
InChIKey	ZGYJAIPLWRHQQE-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.7468
PSA	101.6
MR	137.907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.26273
PM7_Total_Energy_ev	-5762.99249
PM7_Electronic_Energy_ev	-54831.43633
PM7_Dipole_Debye	5.11624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.369
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	450.64
PM7_COSMO_Volue_cubic_ang	552.57
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	7.369
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-3.9595
PM7_Electronigativity_ev	3.9595
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	2.29911134330547
OPENEYE_Name	7-[[2-[2-methoxy-4-[(1~{S},4~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N6CC7CC6CO7)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1C[C@@H]2C[C@H]1CO2
InChI	1/C27H25N5O4/c1-34-23-12-16(32-13-18-11-17(32)14-35-18)6-7-20(23)29-27-30-25-19(9-10-28-25)26(31-27)36-22-4-2-3-15-5-8-21(33)24(15)22/h2-4,6-7,9-10,12,17-18H,5,8,11,13-14H2,1H3,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C27H25N5O4/c1-34-23-12-16(32-13-18-11-17(32)14-35-18)6-7-20(23)29-27-30-25-19(9-10-28-25)26(31-27)36-22-4-2-3-15-5-8-21(33)24(15)22/h2-4,6-7,9-10,12,17-18H,5,8,11,13-14H2,1H3,(H2,28,29,30,31)/t17-,18-/m0/s1
AuxInfo	1/1/N:27,1,2,5,20,3,4,21,6,8,22,7,23,24,11,12,25,26,9,13,19,14,15,10,16,17,18,30,32,28,29,31,33,36,34,35/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;;s22s24;s22s23;;s16d18;d17s18;s8s16;s12s23s25;s13s18;d19;s24s26;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s30;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;-8.7536,1.4591,0;-8.5595,.0635,0;-8.5402,2.0942,0;-7.676,1.591,0;-9.4401,.5744,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-3.5591,-1.818,0;-.9621,3.1638,0;-9.4258,1.5923,0;-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;-9.2143,1.6535,0;-8.6844,1.9543,0;-8.2405,-.3215,0;-8.8825,-.3182,0;-8.859,2.4793,0;-8.2168,2.4755,0;-7.2428,1.8407,0;-9.8751,.3279,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5194483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194483.sdf