CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102774_s0 (2893)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey XDCCRYFQIMDQFH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.63308

PSA 89.33

MR 121.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.83232

PM7_Total_Energy_ev -4710.33655

PM7_Electronic_Energy_ev -40544.22328

PM7_Dipole_Debye 6.87275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 439.83

PM7_COSMO_Volue_cubic_ang 511.21

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.880261106048525

OPENEYE_Name ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]acetamide

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)C

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)C

InChI 1/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)/t21-,22-/m1/s1

AuxInfo 1/1/N:19,20,2,3,4,5,6,7,8,9,17,18,15,16,21,1,12,14,10,11,23,22,13,24,25,28,27,26,30,29/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;s14;s13;s1s11;s10s21;t1;d9s12;s13s15s16;s17s18s22;s14s23;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s28;/rC:2.883,.4856,0;10.8446,.4831,0;10.8461,-.5169,0;9.9808,.9869,0;-.8675,.4975,0;9.9748,-1.0182,0;9.1095,.4856,0;;-.8675,1.5027,0;9.1021,-.5195,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.1211,-2.3897,0;4.9907,-.8886,0;3.2514,-1.8859,0;4.121,-.3848,0;2.3856,2.3732,0;8.0815,-3.9911,0;6.7185,-1.8911,0;2.3818,-.3797,0;7.5853,-1.3923,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;11.278,.7325,0;11.2791,-.7669,0;9.9822,1.4869,0;-1.3001,.2469,0;9.9756,-1.5182,0;8.6776,.7375,0;0,-.5,0;-1.3012,1.7514,0;4.4427,-2.7726,0;3.7995,-2.7726,0;5.1628,-.4192,0;5.4828,-.977,0;3.0806,-2.3558,0;2.7588,-1.8003,0;3.8016,-.0001,0;4.4437,-.0028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.6482,-4.2405,0;8.5149,-3.7418,0;8.3309,-4.4245,0;6.9679,-2.3245,0;6.4692,-1.4577,0;2.1311,-.8123,0;7.3359,-.959,0;8.584,-2.2598,0;

Duplicates CHEMBL102774_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	XDCCRYFQIMDQFH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.63308
PSA	89.33
MR	121.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.83232
PM7_Total_Energy_ev	-4710.33655
PM7_Electronic_Energy_ev	-40544.22328
PM7_Dipole_Debye	6.87275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	439.83
PM7_COSMO_Volue_cubic_ang	511.21
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.880261106048525
OPENEYE_Name	~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]acetamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)C
InChI	1/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)/t21-,22-/m1/s1
AuxInfo	1/1/N:19,20,2,3,4,5,6,7,8,9,17,18,15,16,21,1,12,14,10,11,23,22,13,24,25,28,27,26,30,29/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;s14;s13;s1s11;s10s21;t1;d9s12;s13s15s16;s17s18s22;s14s23;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s28;/rC:2.883,.4856,0;10.8446,.4831,0;10.8461,-.5169,0;9.9808,.9869,0;-.8675,.4975,0;9.9748,-1.0182,0;9.1095,.4856,0;;-.8675,1.5027,0;9.1021,-.5195,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.1211,-2.3897,0;4.9907,-.8886,0;3.2514,-1.8859,0;4.121,-.3848,0;2.3856,2.3732,0;8.0815,-3.9911,0;6.7185,-1.8911,0;2.3818,-.3797,0;7.5853,-1.3923,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;11.278,.7325,0;11.2791,-.7669,0;9.9822,1.4869,0;-1.3001,.2469,0;9.9756,-1.5182,0;8.6776,.7375,0;0,-.5,0;-1.3012,1.7514,0;4.4427,-2.7726,0;3.7995,-2.7726,0;5.1628,-.4192,0;5.4828,-.977,0;3.0806,-2.3558,0;2.7588,-1.8003,0;3.8016,-.0001,0;4.4437,-.0028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.6482,-4.2405,0;8.5149,-3.7418,0;8.3309,-4.4245,0;6.9679,-2.3245,0;6.4692,-1.4577,0;2.1311,-.8123,0;7.3359,-.959,0;8.584,-2.2598,0;
Duplicates	CHEMBL102774_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102774_s0.sdf