CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186788 (2528653)

Formula C₂₇H₂₈N₆O₂

MW 468.56

InChIKey JCJJKQNSYLWIKI-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 2.56

logP 4.67638

PSA 103.17

MR 137.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.62202

PM7_Total_Energy_ev -5400.53719

PM7_Electronic_Energy_ev -47876.25039

PM7_Dipole_Debye 4.65686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.68

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 491.78

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 7.68

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 3.057269560847379

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-(2-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(CC4)CCOC5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC2(CC1)COCC2

InChI 1/C27H28N6O2/c28-13-15-29-25(34)21-3-1-20(2-4-21)24-9-14-30-26(32-24)31-22-5-7-23(8-6-22)33-16-10-27(11-17-33)12-18-35-19-27/h1-9,14H,10-12,15-19H2,(H,29,34)(H,30,31,32)/f/h29,31H

InChI_3D 1S/C27H28N6O2/c28-13-15-29-25(34)21-3-1-20(2-4-21)24-9-14-30-26(32-24)31-22-5-7-23(8-6-22)33-16-10-27(11-17-33)12-18-35-19-27/h1-9,14H,10-12,15-19H2,(H,29,34)(H,30,31,32)

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,19,20,21,1,11,27,22,23,24,25,12,13,15,14,16,18,17,26,28,33,29,32,30,31,34,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s19;s20;s21;;s19s20s21s25;s1;t1;s11d17;d16s17;s14s22s23;s15s17;s18s27;d18;s24s25;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;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;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;3.575,-.5016,0;-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;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-1.4098,-7.1833,0;-.5459,-6.6796,0;-4.261,.4271,0;-1.2334,-5.6335,0;

Duplicates CHEMBL5186788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.sdf

Formula	C₂₇H₂₈N₆O₂
MW	468.56
InChIKey	JCJJKQNSYLWIKI-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	2.56
logP	4.67638
PSA	103.17
MR	137.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.62202
PM7_Total_Energy_ev	-5400.53719
PM7_Electronic_Energy_ev	-47876.25039
PM7_Dipole_Debye	4.65686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.68
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	491.78
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	7.68
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	3.057269560847379
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-(2-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(CC4)CCOC5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC2(CC1)COCC2
InChI	1/C27H28N6O2/c28-13-15-29-25(34)21-3-1-20(2-4-21)24-9-14-30-26(32-24)31-22-5-7-23(8-6-22)33-16-10-27(11-17-33)12-18-35-19-27/h1-9,14H,10-12,15-19H2,(H,29,34)(H,30,31,32)/f/h29,31H
InChI_3D	1S/C27H28N6O2/c28-13-15-29-25(34)21-3-1-20(2-4-21)24-9-14-30-26(32-24)31-22-5-7-23(8-6-22)33-16-10-27(11-17-33)12-18-35-19-27/h1-9,14H,10-12,15-19H2,(H,29,34)(H,30,31,32)
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,19,20,21,1,11,27,22,23,24,25,12,13,15,14,16,18,17,26,28,33,29,32,30,31,34,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s19;s20;s21;;s19s20s21s25;s1;t1;s11d17;d16s17;s14s22s23;s15s17;s18s27;d18;s24s25;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;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;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;3.575,-.5016,0;-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;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-1.4098,-7.1833,0;-.5459,-6.6796,0;-4.261,.4271,0;-1.2334,-5.6335,0;
Duplicates	CHEMBL5186788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186788.sdf