CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190245 (2532429)

Formula C₂₆H₂₅N₇O₂

MW 467.53

InChIKey KEFIMOSAIRTWFQ-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.41678

PSA 114.25

MR 138.524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.09023

PM7_Total_Energy_ev -5422.24609

PM7_Electronic_Energy_ev -46991.96344

PM7_Dipole_Debye 5.50723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.772

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 492.65

PM7_COSMO_Volue_cubic_ang 558.1

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 7.772

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 3.1247574409328016

OPENEYE_Name 4-[2-[4-[(1~{S},5~{R})-6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5CC(C4)N5C(=O)C

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2C[C@H](C1)N2C(=O)C

InChI 1/C26H25N7O2/c1-17(34)33-22-14-23(33)16-32(15-22)21-8-6-20(7-9-21)30-26-29-12-10-24(31-26)18-2-4-19(5-3-18)25(35)28-13-11-27/h2-10,12,22-23H,13-16H2,1H3,(H,28,35)(H,29,30,31)/f/h28,30H

InChI_3D 1S/C26H25N7O2/c1-17(34)33-22-14-23(33)16-32(15-22)21-8-6-20(7-9-21)30-26-29-12-10-24(31-26)18-2-4-19(5-3-18)25(35)28-13-11-27/h2-10,12,22-23H,13-16H2,1H3,(H,28,35)(H,29,30,31)/t22-,23+

AuxInfo 1/1/N:25,2,3,4,5,8,9,6,7,10,1,11,26,20,21,22,19,12,13,15,14,23,24,16,18,17,27,33,28,32,29,30,31,35,34/E:(2,3)(4,5)(6,7)(8,9)(15,16)(22,23)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;;s20s21;s20s22;s19;s1;t1;s11d17;d16s17;s14s21s22;s19s23s24;s15s17;s18s26;d18;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s32;s33;/rC:1.2454,7.793,0;3.7573,3.4548,0;5.2586,4.3247,0;3.2534,4.3246,0;4.7546,5.1944,0;2.2487,.8645,0;2.2463,-.8705,0;3.2539,.8631,0;3.2515,-.8719,0;6.2587,2.5984,0;6.7626,1.7287,0;4.7574,3.4593,0;3.7495,5.1988,0;1.75,-.0023,0;3.7604,-.005,0;5.2587,2.594,0;5.2616,.859,0;3.2481,6.064,0;.7392,.0117,0;-2.017,0,0;-.5015,-.8686,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;1.2413,-.8532,0;1.7468,6.9277,0;.7441,8.6582,0;6.2665,.8547,0;4.7577,1.7286,0;;-1.0108,.0075,0;4.7604,-.0064,0;2.2481,6.0625,0;3.7468,6.9308,0;1.2371,.8789,0;3.5086,3.0211,0;5.7586,4.3247,0;2.7534,4.3223,0;5.0052,5.6271,0;1.9986,1.2975,0;1.9951,-1.3028,0;3.5032,1.2966,0;3.4997,-1.3059,0;6.5074,3.0321,0;7.2626,1.7309,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0317,-1.0396,0;-.5883,-1.361,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8088,-1.1042,0;1.4923,-1.2856,0;1.6737,-.6021,0;2.1794,7.1784,0;1.3142,6.6771,0;5.0098,-.4397,0;1.9988,5.6291,0;

Duplicates CHEMBL5190245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.sdf

Formula	C₂₆H₂₅N₇O₂
MW	467.53
InChIKey	KEFIMOSAIRTWFQ-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.41678
PSA	114.25
MR	138.524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.09023
PM7_Total_Energy_ev	-5422.24609
PM7_Electronic_Energy_ev	-46991.96344
PM7_Dipole_Debye	5.50723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.772
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	492.65
PM7_COSMO_Volue_cubic_ang	558.1
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	7.772
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	3.1247574409328016
OPENEYE_Name	4-[2-[4-[(1~{S},5~{R})-6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5CC(C4)N5C(=O)C
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2C[C@H](C1)N2C(=O)C
InChI	1/C26H25N7O2/c1-17(34)33-22-14-23(33)16-32(15-22)21-8-6-20(7-9-21)30-26-29-12-10-24(31-26)18-2-4-19(5-3-18)25(35)28-13-11-27/h2-10,12,22-23H,13-16H2,1H3,(H,28,35)(H,29,30,31)/f/h28,30H
InChI_3D	1S/C26H25N7O2/c1-17(34)33-22-14-23(33)16-32(15-22)21-8-6-20(7-9-21)30-26-29-12-10-24(31-26)18-2-4-19(5-3-18)25(35)28-13-11-27/h2-10,12,22-23H,13-16H2,1H3,(H,28,35)(H,29,30,31)/t22-,23+
AuxInfo	1/1/N:25,2,3,4,5,8,9,6,7,10,1,11,26,20,21,22,19,12,13,15,14,23,24,16,18,17,27,33,28,32,29,30,31,35,34/E:(2,3)(4,5)(6,7)(8,9)(15,16)(22,23)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;;s20s21;s20s22;s19;s1;t1;s11d17;d16s17;s14s21s22;s19s23s24;s15s17;s18s26;d18;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s32;s33;/rC:1.2454,7.793,0;3.7573,3.4548,0;5.2586,4.3247,0;3.2534,4.3246,0;4.7546,5.1944,0;2.2487,.8645,0;2.2463,-.8705,0;3.2539,.8631,0;3.2515,-.8719,0;6.2587,2.5984,0;6.7626,1.7287,0;4.7574,3.4593,0;3.7495,5.1988,0;1.75,-.0023,0;3.7604,-.005,0;5.2587,2.594,0;5.2616,.859,0;3.2481,6.064,0;.7392,.0117,0;-2.017,0,0;-.5015,-.8686,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;1.2413,-.8532,0;1.7468,6.9277,0;.7441,8.6582,0;6.2665,.8547,0;4.7577,1.7286,0;;-1.0108,.0075,0;4.7604,-.0064,0;2.2481,6.0625,0;3.7468,6.9308,0;1.2371,.8789,0;3.5086,3.0211,0;5.7586,4.3247,0;2.7534,4.3223,0;5.0052,5.6271,0;1.9986,1.2975,0;1.9951,-1.3028,0;3.5032,1.2966,0;3.4997,-1.3059,0;6.5074,3.0321,0;7.2626,1.7309,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0317,-1.0396,0;-.5883,-1.361,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8088,-1.1042,0;1.4923,-1.2856,0;1.6737,-.6021,0;2.1794,7.1784,0;1.3142,6.6771,0;5.0098,-.4397,0;1.9988,5.6291,0;
Duplicates	CHEMBL5190245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190245.sdf