CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102918_s0 (3026)

Formula C₂₈H₂₉N₅O₂

MW 467.57

InChIKey BXCOOIWGIWUNQX-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

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 2.74

logP 3.92698

PSA 89.33

MR 141.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.0695

PM7_Total_Energy_ev -5350.86718

PM7_Electronic_Energy_ev -49178.57079

PM7_Dipole_Debye 6.57548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 495.41

PM7_COSMO_Volue_cubic_ang 582.76

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.8845101001479456

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4ccccc4

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

InChI 1/C28H29N5O2/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C28H29N5O2/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)/t25-,26-/m1/s1

AuxInfo 1/1/N:25,3,2,6,7,4,5,8,11,12,9,10,13,14,23,24,21,22,26,1,18,16,15,17,28,27,20,19,29,30,33,32,31,35,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;s15;;;;s21;s22;s18;s20;s1s17;s16s26;t1;d14s18;s20s21s22;s23s24s27;s19s28;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;.6883,-4.8734,0;8.9603,-4.0193,0;1.187,-4.0066,0;1.1845,-5.7416,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;2.1922,-4.0081,0;2.1897,-5.743,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;2.6987,-4.8763,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;3.6987,-4.8777,0;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;4.1974,-5.7445,0;6.0696,-1.5151,0;.1883,-4.8726,0;9.4603,-4.0201,0;.937,-3.5736,0;.9333,-6.1739,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;2.4416,-3.5747,0;2.4378,-6.1772,0;7.207,-5.318,0;7.2108,-2.7156,0;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;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL102918_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.sdf

Formula	C₂₈H₂₉N₅O₂
MW	467.57
InChIKey	BXCOOIWGIWUNQX-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
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	2.74
logP	3.92698
PSA	89.33
MR	141.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.0695
PM7_Total_Energy_ev	-5350.86718
PM7_Electronic_Energy_ev	-49178.57079
PM7_Dipole_Debye	6.57548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	495.41
PM7_COSMO_Volue_cubic_ang	582.76
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.8845101001479456
OPENEYE_Name	~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]benzamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)c1ccccc1
InChI	1/C28H29N5O2/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C28H29N5O2/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)/t25-,26-/m1/s1
AuxInfo	1/1/N:25,3,2,6,7,4,5,8,11,12,9,10,13,14,23,24,21,22,26,1,18,16,15,17,28,27,20,19,29,30,33,32,31,35,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;s15;;;;s21;s22;s18;s20;s1s17;s16s26;t1;d14s18;s20s21s22;s23s24s27;s19s28;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;.6883,-4.8734,0;8.9603,-4.0193,0;1.187,-4.0066,0;1.1845,-5.7416,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;2.1922,-4.0081,0;2.1897,-5.743,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;2.6987,-4.8763,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;3.6987,-4.8777,0;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;4.1974,-5.7445,0;6.0696,-1.5151,0;.1883,-4.8726,0;9.4603,-4.0201,0;.937,-3.5736,0;.9333,-6.1739,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;2.4416,-3.5747,0;2.4378,-6.1772,0;7.207,-5.318,0;7.2108,-2.7156,0;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;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL102918_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102918_s0.sdf