CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103995_s0_p0 (4113)

Formula C₂₄H₂₉N₅O

MW 403.53

InChIKey LJZTWFJYXBOVNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.27258

PSA 72.26

MR 125.318

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.07968

PM7_Total_Energy_ev -4563.60271

PM7_Electronic_Energy_ev -40180.59285

PM7_Dipole_Debye 3.78775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 449.67

PM7_COSMO_Volue_cubic_ang 522.94

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.778634010872134

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

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

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

InChI 1/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3

InChI_3D 1S/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/t22-,23+/m0/s1

AuxInfo 1/0/N:13,20,14,2,3,4,5,6,7,8,21,9,18,19,16,17,22,1,12,10,11,24,23,15,25,26,29,28,27,30/E:(5,6)(8,9)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;d13;;;;s16;s17;s12;s14;s15;s1s11;s10s22;t1;d9s12;s15s16s17;s18s19s23;s21s24;d15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;2.1974,-5.7416,0;3.1974,-5.743,0;5.2028,-2.0139,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;3.6987,-4.8777,0;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;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;1.9468,-6.1742,0;1.948,-5.3082,0;3.4468,-6.1764,0;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;3.266,-4.6271,0;4.1313,-5.1284,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL103995_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.sdf

Formula	C₂₄H₂₉N₅O
MW	403.53
InChIKey	LJZTWFJYXBOVNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.27258
PSA	72.26
MR	125.318
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.07968
PM7_Total_Energy_ev	-4563.60271
PM7_Electronic_Energy_ev	-40180.59285
PM7_Dipole_Debye	3.78775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	449.67
PM7_COSMO_Volue_cubic_ang	522.94
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.778634010872134
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-(allylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NCC=C
Canonical_SMILES	C=CCN[C@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3
InChI_3D	1S/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/t22-,23+/m0/s1
AuxInfo	1/0/N:13,20,14,2,3,4,5,6,7,8,21,9,18,19,16,17,22,1,12,10,11,24,23,15,25,26,29,28,27,30/E:(5,6)(8,9)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;d13;;;;s16;s17;s12;s14;s15;s1s11;s10s22;t1;d9s12;s15s16s17;s18s19s23;s21s24;d15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;2.1974,-5.7416,0;3.1974,-5.743,0;5.2028,-2.0139,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;3.6987,-4.8777,0;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;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;1.9468,-6.1742,0;1.948,-5.3082,0;3.4468,-6.1764,0;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;3.266,-4.6271,0;4.1313,-5.1284,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL103995_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p0.sdf