CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100547_s0 (565)

Formula C₂₇H₂₉N₅O

MW 439.56

InChIKey HBGPXVSHANSTKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.29118

PSA 72.26

MR 137.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.86028

PM7_Total_Energy_ev -4932.4433

PM7_Electronic_Energy_ev -44926.02812

PM7_Dipole_Debye 5.02151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 473.86

PM7_COSMO_Volue_cubic_ang 555.75

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.5676546653144015

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)Nc4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)Nc1ccccc1

InChI 1/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3

InChI_3D 1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3/t25-,26-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,12,13,11,14,22,23,20,21,25,1,18,15,17,16,27,26,19,28,29,32,31,30,33/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;d9s10;s11;d12s13;d16;;;;s20;s21;s18;s19;s1s16;s15s25;t1;d14s18;s19s20s21;s22s23s26;s17s27;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;2.6909,-6.6173,0;8.4641,-3.1511,0;8.4616,-4.8861,0;3.691,-6.6217,0;2.1897,-5.752,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;4.1948,-5.7519,0;2.6935,-4.8822,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;3.6987,-4.8777,0;.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;9.4603,-4.0201,0;2.4403,-7.05,0;8.7153,-2.7188,0;8.7116,-5.3191,0;3.9397,-7.0554,0;1.6897,-5.752,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;4.6948,-5.7541,0;2.4429,-4.4496,0;-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;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 CHEMBL100547_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.sdf

Formula	C₂₇H₂₉N₅O
MW	439.56
InChIKey	HBGPXVSHANSTKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.29118
PSA	72.26
MR	137.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.86028
PM7_Total_Energy_ev	-4932.4433
PM7_Electronic_Energy_ev	-44926.02812
PM7_Dipole_Debye	5.02151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	473.86
PM7_COSMO_Volue_cubic_ang	555.75
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.5676546653144015
OPENEYE_Name	(2~{S})-2-[4-[(3~{R})-3-anilino-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)Nc4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)Nc1ccccc1
InChI	1/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChI_3D	1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3/t25-,26-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,12,13,11,14,22,23,20,21,25,1,18,15,17,16,27,26,19,28,29,32,31,30,33/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;d9s10;s11;d12s13;d16;;;;s20;s21;s18;s19;s1s16;s15s25;t1;d14s18;s19s20s21;s22s23s26;s17s27;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;2.6909,-6.6173,0;8.4641,-3.1511,0;8.4616,-4.8861,0;3.691,-6.6217,0;2.1897,-5.752,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;4.1948,-5.7519,0;2.6935,-4.8822,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;3.6987,-4.8777,0;.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;9.4603,-4.0201,0;2.4403,-7.05,0;8.7153,-2.7188,0;8.7116,-5.3191,0;3.9397,-7.0554,0;1.6897,-5.752,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;4.6948,-5.7541,0;2.4429,-4.4496,0;-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;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	CHEMBL100547_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100547_s0.sdf