CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186249_s0 (2528083)

Formula C₂₅H₂₄N₆O₂

MW 440.5

InChIKey RCCTVKBEMOMJMI-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

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 1.26

logP 3.75208

PSA 103.17

MR 127.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.80145

PM7_Total_Energy_ev -5099.83501

PM7_Electronic_Energy_ev -42733.97085

PM7_Dipole_Debye 4.84996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.704

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 467.21

PM7_COSMO_Volue_cubic_ang 523.91

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 7.704

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 3.06706647911207

OPENEYE_Name 4-[2-[4-[(3~{a}~{S},6~{a}~{S})-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]pyrrol-5-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5COCC5C4

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2[C@@H](C1)COC2

InChI 1/C25H24N6O2/c26-10-12-27-24(32)18-3-1-17(2-4-18)23-9-11-28-25(30-23)29-21-5-7-22(8-6-21)31-13-19-15-33-16-20(19)14-31/h1-9,11,19-20H,12-16H2,(H,27,32)(H,28,29,30)/f/h27,29H

InChI_3D 1S/C25H24N6O2/c26-10-12-27-24(32)18-3-1-17(2-4-18)23-9-11-28-25(30-23)29-21-5-7-22(8-6-21)31-13-19-15-33-16-20(19)14-31/h1-9,11,19-20H,12-16H2,(H,27,32)(H,28,29,30)/t19-,20-/m0/s1

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,1,11,25,19,20,21,22,12,13,23,24,15,14,16,18,17,26,31,27,30,28,29,32,33/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(19,20)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;;s19s21;s20s22s23;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s25;d18;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s30;s31;/rC:-.5209,-7.7923,0;-3.0186,-3.446,0;-4.5227,-4.3109,0;-2.5175,-4.3174,0;-4.0216,-5.1823,0;-1.5015,-.8606,0;-1.4935,.8744,0;-2.5067,-.856,0;-2.4987,.879,0;-5.5172,-2.5813,0;-6.0182,-1.71,0;-4.0187,-3.4472,0;-3.0165,-5.19,0;-1,.0046,0;-3.0104,.0139,0;-4.5172,-2.5803,0;-4.5143,-.8452,0;-2.5179,-6.0569,0;.5916,.8063,0;.5842,-.8118,0;2.4996,.8041,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;-1.0194,-6.9255,0;-.0224,-8.6592,0;-5.5193,-.8377,0;-4.0133,-1.7165,0;;-4.0104,.0185,0;-1.5179,-6.0586,0;-3.0194,-6.922,0;3.0866,-.0122,0;-2.7685,-3.0131,0;-5.0227,-4.3093,0;-2.0175,-4.3168,0;-4.2736,-5.6141,0;-1.2529,-1.2944,0;-1.2409,1.3059,0;-2.7574,-1.2886,0;-2.7454,1.3139,0;-5.7673,-3.0143,0;-6.5182,-1.7106,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;2.297,1.2612,0;2.9334,1.0527,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.9451,.198,0;1.1336,-.2114,0;-1.4529,-7.1747,0;-.586,-6.6762,0;-4.2584,.4526,0;-1.2672,-5.626,0;

Duplicates CHEMBL5186249_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.sdf

Formula	C₂₅H₂₄N₆O₂
MW	440.5
InChIKey	RCCTVKBEMOMJMI-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
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	1.26
logP	3.75208
PSA	103.17
MR	127.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.80145
PM7_Total_Energy_ev	-5099.83501
PM7_Electronic_Energy_ev	-42733.97085
PM7_Dipole_Debye	4.84996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.704
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	467.21
PM7_COSMO_Volue_cubic_ang	523.91
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	7.704
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	3.06706647911207
OPENEYE_Name	4-[2-[4-[(3~{a}~{S},6~{a}~{S})-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]pyrrol-5-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5COCC5C4
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2[C@@H](C1)COC2
InChI	1/C25H24N6O2/c26-10-12-27-24(32)18-3-1-17(2-4-18)23-9-11-28-25(30-23)29-21-5-7-22(8-6-21)31-13-19-15-33-16-20(19)14-31/h1-9,11,19-20H,12-16H2,(H,27,32)(H,28,29,30)/f/h27,29H
InChI_3D	1S/C25H24N6O2/c26-10-12-27-24(32)18-3-1-17(2-4-18)23-9-11-28-25(30-23)29-21-5-7-22(8-6-21)31-13-19-15-33-16-20(19)14-31/h1-9,11,19-20H,12-16H2,(H,27,32)(H,28,29,30)/t19-,20-/m0/s1
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,1,11,25,19,20,21,22,12,13,23,24,15,14,16,18,17,26,31,27,30,28,29,32,33/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(19,20)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;;s19s21;s20s22s23;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s25;d18;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s30;s31;/rC:-.5209,-7.7923,0;-3.0186,-3.446,0;-4.5227,-4.3109,0;-2.5175,-4.3174,0;-4.0216,-5.1823,0;-1.5015,-.8606,0;-1.4935,.8744,0;-2.5067,-.856,0;-2.4987,.879,0;-5.5172,-2.5813,0;-6.0182,-1.71,0;-4.0187,-3.4472,0;-3.0165,-5.19,0;-1,.0046,0;-3.0104,.0139,0;-4.5172,-2.5803,0;-4.5143,-.8452,0;-2.5179,-6.0569,0;.5916,.8063,0;.5842,-.8118,0;2.4996,.8041,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;-1.0194,-6.9255,0;-.0224,-8.6592,0;-5.5193,-.8377,0;-4.0133,-1.7165,0;;-4.0104,.0185,0;-1.5179,-6.0586,0;-3.0194,-6.922,0;3.0866,-.0122,0;-2.7685,-3.0131,0;-5.0227,-4.3093,0;-2.0175,-4.3168,0;-4.2736,-5.6141,0;-1.2529,-1.2944,0;-1.2409,1.3059,0;-2.7574,-1.2886,0;-2.7454,1.3139,0;-5.7673,-3.0143,0;-6.5182,-1.7106,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;2.297,1.2612,0;2.9334,1.0527,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.9451,.198,0;1.1336,-.2114,0;-1.4529,-7.1747,0;-.586,-6.6762,0;-4.2584,.4526,0;-1.2672,-5.626,0;
Duplicates	CHEMBL5186249_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186249_s0.sdf