CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101342_s0 (1424)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey GRVWQHQUUBLDEM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 3.02758

PSA 122.45

MR 140.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.99404

PM7_Total_Energy_ev -5695.58356

PM7_Electronic_Energy_ev -52305.7289

PM7_Dipole_Debye 5.94409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 502.93

PM7_COSMO_Volue_cubic_ang 588.53

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 3.0918037125748503

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4c(cccn4)O

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1ncccc1O

InChI 1/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)/f/h31H

InChI_3D 1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)/t22-,23+/m0/s1

AuxInfo 1/1/N:24,2,3,4,5,6,7,8,9,10,12,11,22,23,20,21,25,1,17,13,14,27,26,15,19,16,18,28,30,29,33,32,31,36,35,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;s6;s5;d7s8;s9;s10;d15;d14;s16;;;;s20;s21;s17;s19;s1s14;s13s25;t1;d11s16;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;s36;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;.6935,-4.8823,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;1.1973,-5.7462,0;1.1948,-4.011,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;2.1974,-5.7476,0;2.6987,-4.8763,0;.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;2.1999,-4.0036,0;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;2.6974,-6.6136,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;.1935,-4.8838,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;.948,-6.1796,0;.9429,-3.5791,0;-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;2.4474,-7.0466,0;

Duplicates CHEMBL101342_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	GRVWQHQUUBLDEM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	3.02758
PSA	122.45
MR	140.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.99404
PM7_Total_Energy_ev	-5695.58356
PM7_Electronic_Energy_ev	-52305.7289
PM7_Dipole_Debye	5.94409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	502.93
PM7_COSMO_Volue_cubic_ang	588.53
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	3.0918037125748503
OPENEYE_Name	~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-3-hydroxy-pyridine-2-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4c(cccn4)O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1ncccc1O
InChI	1/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)/f/h31H
InChI_3D	1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)/t22-,23+/m0/s1
AuxInfo	1/1/N:24,2,3,4,5,6,7,8,9,10,12,11,22,23,20,21,25,1,17,13,14,27,26,15,19,16,18,28,30,29,33,32,31,36,35,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;s6;s5;d7s8;s9;s10;d15;d14;s16;;;;s20;s21;s17;s19;s1s14;s13s25;t1;d11s16;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;s36;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;.6935,-4.8823,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;1.1973,-5.7462,0;1.1948,-4.011,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;2.1974,-5.7476,0;2.6987,-4.8763,0;.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;2.1999,-4.0036,0;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;2.6974,-6.6136,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;.1935,-4.8838,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;.948,-6.1796,0;.9429,-3.5791,0;-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;2.4474,-7.0466,0;
Duplicates	CHEMBL101342_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101342_s0.sdf