CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100340_s0 (363)

Formula C₂₄H₂₉N₅O₃

MW 435.52

InChIKey KCNFJCRMUHVBER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.80428

PSA 89.77

MR 127.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.55001

PM7_Total_Energy_ev -5154.98257

PM7_Electronic_Energy_ev -45988.60421

PM7_Dipole_Debye 5.68822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 459.18

PM7_COSMO_Volue_cubic_ang 540.42

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.8070735742783386

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

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

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

InChI 1/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3

InChI_3D 1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m1/s1

AuxInfo 1/0/N:19,20,21,2,3,4,5,6,7,8,9,17,18,15,16,22,1,12,10,11,24,23,13,14,25,26,29,28,27,30,31,32/E:(5,6)(8,9)(12,13)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;s13;s1s11;s10s22;t1;d9s12;s13s15s16;s17s18s23;s14s20s24;d13;d14;s14s21;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:1.2315,-.8691,0;5.7098,1.867,0;6.7099,1.8684,0;5.206,1.0031,0;-.8675,.4975,0;7.2112,.9972,0;5.7074,.1319,0;;-.8675,1.5027,0;6.7125,.1245,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;9.084,-2.2605,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;7.5828,-3.1244,0;10.5828,-3.1287,0;6.7185,-1.8911,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;8.084,-2.2591,0;5.8503,-3.3898,0;9.5853,-1.3952,0;9.5828,-3.1273,0;5.4605,2.3004,0;6.9599,2.3014,0;4.706,1.0046,0;-1.3001,.2469,0;7.7112,.9979,0;5.4555,-.3001,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.0154,-3.375,0;7.1501,-2.8738,0;7.3322,-3.557,0;10.5821,-3.6287,0;10.5835,-2.6287,0;11.0828,-3.1295,0;6.4692,-1.4577,0;6.9679,-2.3245,0;1.9834,.4289,0;8.0187,-1.143,0;

Duplicates CHEMBL100340_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.sdf

Formula	C₂₄H₂₉N₅O₃
MW	435.52
InChIKey	KCNFJCRMUHVBER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.80428
PSA	89.77
MR	127.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.55001
PM7_Total_Energy_ev	-5154.98257
PM7_Electronic_Energy_ev	-45988.60421
PM7_Dipole_Debye	5.68822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	459.18
PM7_COSMO_Volue_cubic_ang	540.42
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.8070735742783386
OPENEYE_Name	methyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-~{N}-methyl-carbamate
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(C(=O)OC)C
Canonical_SMILES	COC(=O)N([C@@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N)C
InChI	1/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3
InChI_3D	1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m1/s1
AuxInfo	1/0/N:19,20,21,2,3,4,5,6,7,8,9,17,18,15,16,22,1,12,10,11,24,23,13,14,25,26,29,28,27,30,31,32/E:(5,6)(8,9)(12,13)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;s13;s1s11;s10s22;t1;d9s12;s13s15s16;s17s18s23;s14s20s24;d13;d14;s14s21;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:1.2315,-.8691,0;5.7098,1.867,0;6.7099,1.8684,0;5.206,1.0031,0;-.8675,.4975,0;7.2112,.9972,0;5.7074,.1319,0;;-.8675,1.5027,0;6.7125,.1245,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;9.084,-2.2605,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;7.5828,-3.1244,0;10.5828,-3.1287,0;6.7185,-1.8911,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;8.084,-2.2591,0;5.8503,-3.3898,0;9.5853,-1.3952,0;9.5828,-3.1273,0;5.4605,2.3004,0;6.9599,2.3014,0;4.706,1.0046,0;-1.3001,.2469,0;7.7112,.9979,0;5.4555,-.3001,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.0154,-3.375,0;7.1501,-2.8738,0;7.3322,-3.557,0;10.5821,-3.6287,0;10.5835,-2.6287,0;11.0828,-3.1295,0;6.4692,-1.4577,0;6.9679,-2.3245,0;1.9834,.4289,0;8.0187,-1.143,0;
Duplicates	CHEMBL100340_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.sdf