CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100853_s0_p0 (894)

Formula C₂₁H₂₅N₅O

MW 363.46

InChIKey HEHIASJYLABZLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.76508

PSA 86.25

MR 111.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.87393

PM7_Total_Energy_ev -4141.88552

PM7_Electronic_Energy_ev -34151.34972

PM7_Dipole_Debye 4.90976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 400.51

PM7_COSMO_Volue_cubic_ang 460.1

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.9153185720741077

OPENEYE_Name (2~{S})-2-[4-[(3~{S})-3-amino-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

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

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

InChI 1/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3

InChI_3D 1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/t19-,20+/m0/s1

AuxInfo 1/0/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,26,23,25,24,27/E:(3,4)(6,7)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;t1;d9s12;s13s14s15;s16s17s20;s21;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s26;/rC:1.2315,-.8691,0;5.1945,-7.7743,0;4.3277,-7.2755,0;6.0627,-7.278,0;-.8675,.4975,0;4.3291,-6.2703,0;6.0641,-6.2728,0;;-.8675,1.5027,0;5.1974,-5.7639,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;5.1937,-8.2743,0;3.8947,-7.5255,0;6.495,-7.5293,0;-1.3001,.2469,0;3.8958,-6.021,0;6.4983,-6.0248,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.6999,-4.0146,0;3.9493,-4.4451,0;3.9506,-3.5791,0;

Duplicates CHEMBL100853_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.sdf

Formula	C₂₁H₂₅N₅O
MW	363.46
InChIKey	HEHIASJYLABZLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.76508
PSA	86.25
MR	111.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.87393
PM7_Total_Energy_ev	-4141.88552
PM7_Electronic_Energy_ev	-34151.34972
PM7_Dipole_Debye	4.90976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	400.51
PM7_COSMO_Volue_cubic_ang	460.1
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.9153185720741077
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-amino-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)N
InChI	1/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3
InChI_3D	1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/t19-,20+/m0/s1
AuxInfo	1/0/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,26,23,25,24,27/E:(3,4)(6,7)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;t1;d9s12;s13s14s15;s16s17s20;s21;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s26;/rC:1.2315,-.8691,0;5.1945,-7.7743,0;4.3277,-7.2755,0;6.0627,-7.278,0;-.8675,.4975,0;4.3291,-6.2703,0;6.0641,-6.2728,0;;-.8675,1.5027,0;5.1974,-5.7639,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;5.1937,-8.2743,0;3.8947,-7.5255,0;6.495,-7.5293,0;-1.3001,.2469,0;3.8958,-6.021,0;6.4983,-6.0248,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.6999,-4.0146,0;3.9493,-4.4451,0;3.9506,-3.5791,0;
Duplicates	CHEMBL100853_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p0.sdf