CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187833 (2529768)

Formula C₂₇H₂₈N₆O₂

MW 468.56

InChIKey NLNAZBYXWKEOFH-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.81888

PSA 103.17

MR 137.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.36236

PM7_Total_Energy_ev -5400.689

PM7_Electronic_Energy_ev -47600.46794

PM7_Dipole_Debye 5.65184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.757

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 496.26

PM7_COSMO_Volue_cubic_ang 566.55

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 7.757

PM7_Energy_Gap_ev 6.538

PM7_Global_Hardness_ev 3.269

PM7_Global_Softness_ev 0.3059039461609055

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.81725

PM7_Electrophilicity_ev 3.0807806668706026

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC5(CCCO5)CC4

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC2(CC1)CCCO2

InChI 1/C27H28N6O2/c28-14-16-29-25(34)21-4-2-20(3-5-21)24-10-15-30-26(32-24)31-22-6-8-23(9-7-22)33-17-12-27(13-18-33)11-1-19-35-27/h2-10,15H,1,11-13,16-19H2,(H,29,34)(H,30,31,32)/f/h29,31H

InChI_3D 1S/C27H28N6O2/c28-14-16-29-25(34)21-4-2-20(3-5-21)24-10-15-30-26(32-24)31-22-6-8-23(9-7-22)33-17-12-27(13-18-33)11-1-19-35-27/h2-10,15H,1,11-13,16-19H2,(H,29,34)(H,30,31,32)

AuxInfo 1/1/N:19,2,3,4,5,8,9,6,7,10,20,21,22,1,11,27,23,24,25,12,13,15,14,16,18,17,26,28,33,29,32,30,31,34,35/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;s19;;;s21;s22;s19;s20s21s22;s1;t1;s11d17;d16s17;s14s23s24;s15s17;s18s27;d18;s25s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s32;s33;/rC:-.4741,-7.7953,0;-2.9979,-3.4641,0;-4.4967,-4.338,0;-2.4916,-4.3324,0;-3.9904,-5.2064,0;-1.4963,-.8696,0;-1.4987,.8654,0;-2.5015,-.871,0;-2.5039,.864,0;-5.5016,-2.6144,0;-6.0078,-1.7462,0;-3.9979,-3.4713,0;-2.9852,-5.208,0;-1,-.0014,0;-3.0104,-.0042,0;-4.5016,-2.6074,0;-4.5092,-.8723,0;-2.4815,-6.0719,0;3.57,.5074,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.0197,-.0049,0;-.9778,-6.9315,0;.0296,-8.6592,0;-5.5141,-.8708,0;-4.0029,-1.7406,0;;-4.0104,-.0056,0;-1.4815,-6.0676,0;-2.9778,-6.94,0;2.617,-.8182,0;-2.7504,-3.0296,0;-4.9967,-4.3394,0;-1.9916,-4.3288,0;-4.2398,-5.6397,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-5.7491,-3.0489,0;-6.5078,-1.7497,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;-1.4098,-7.1833,0;-.5459,-6.6796,0;-4.261,.4271,0;-1.2334,-5.6335,0;

Duplicates CHEMBL5187833

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.sdf

Formula	C₂₇H₂₈N₆O₂
MW	468.56
InChIKey	NLNAZBYXWKEOFH-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.81888
PSA	103.17
MR	137.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.36236
PM7_Total_Energy_ev	-5400.689
PM7_Electronic_Energy_ev	-47600.46794
PM7_Dipole_Debye	5.65184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.757
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	496.26
PM7_COSMO_Volue_cubic_ang	566.55
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	7.757
PM7_Energy_Gap_ev	6.538
PM7_Global_Hardness_ev	3.269
PM7_Global_Softness_ev	0.3059039461609055
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.81725
PM7_Electrophilicity_ev	3.0807806668706026
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC5(CCCO5)CC4
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC2(CC1)CCCO2
InChI	1/C27H28N6O2/c28-14-16-29-25(34)21-4-2-20(3-5-21)24-10-15-30-26(32-24)31-22-6-8-23(9-7-22)33-17-12-27(13-18-33)11-1-19-35-27/h2-10,15H,1,11-13,16-19H2,(H,29,34)(H,30,31,32)/f/h29,31H
InChI_3D	1S/C27H28N6O2/c28-14-16-29-25(34)21-4-2-20(3-5-21)24-10-15-30-26(32-24)31-22-6-8-23(9-7-22)33-17-12-27(13-18-33)11-1-19-35-27/h2-10,15H,1,11-13,16-19H2,(H,29,34)(H,30,31,32)
AuxInfo	1/1/N:19,2,3,4,5,8,9,6,7,10,20,21,22,1,11,27,23,24,25,12,13,15,14,16,18,17,26,28,33,29,32,30,31,34,35/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;s19;;;s21;s22;s19;s20s21s22;s1;t1;s11d17;d16s17;s14s23s24;s15s17;s18s27;d18;s25s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s32;s33;/rC:-.4741,-7.7953,0;-2.9979,-3.4641,0;-4.4967,-4.338,0;-2.4916,-4.3324,0;-3.9904,-5.2064,0;-1.4963,-.8696,0;-1.4987,.8654,0;-2.5015,-.871,0;-2.5039,.864,0;-5.5016,-2.6144,0;-6.0078,-1.7462,0;-3.9979,-3.4713,0;-2.9852,-5.208,0;-1,-.0014,0;-3.0104,-.0042,0;-4.5016,-2.6074,0;-4.5092,-.8723,0;-2.4815,-6.0719,0;3.57,.5074,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.0197,-.0049,0;-.9778,-6.9315,0;.0296,-8.6592,0;-5.5141,-.8708,0;-4.0029,-1.7406,0;;-4.0104,-.0056,0;-1.4815,-6.0676,0;-2.9778,-6.94,0;2.617,-.8182,0;-2.7504,-3.0296,0;-4.9967,-4.3394,0;-1.9916,-4.3288,0;-4.2398,-5.6397,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-5.7491,-3.0489,0;-6.5078,-1.7497,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;-1.4098,-7.1833,0;-.5459,-6.6796,0;-4.261,.4271,0;-1.2334,-5.6335,0;
Duplicates	CHEMBL5187833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187833.sdf