CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102070_s0 (2234)

Formula C₂₇H₂₈N₆O₂

MW 468.56

InChIKey BVEQCHOPJBXACS-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.32198

PSA 102.22

MR 138.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.98611

PM7_Total_Energy_ev -5400.59083

PM7_Electronic_Energy_ev -49276.96427

PM7_Dipole_Debye 6.41415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 491.11

PM7_COSMO_Volue_cubic_ang 576.47

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.8962813954808673

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cccnc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)c1cccnc1

InChI 1/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)/t24-,25-/m1/s1

AuxInfo 1/1/N:24,2,3,4,5,6,8,9,7,10,11,12,22,23,20,21,25,1,13,17,15,14,16,27,26,19,18,28,29,30,33,32,31,35,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;s7d13;d8s9;s10;d16;s14;;;;s20;s21;s17;s19;s1s16;s15s25;t1;d11s13;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;/rC:3.3341,5.6989,0;6.7187,-1.8912,0;5.8534,-2.3925,0;6.7231,-.8912,0;-.8675,.4975,0;1.9736,7.8019,0;;4.9836,-1.8886,0;5.8533,-.3873,0;2.4686,6.933,0;-.8675,1.5027,0;.9684,7.8048,0;.8675,1.5027,0;.8675,.4975,0;4.9791,-.8835,0;1.9686,6.0669,0;.9634,6.0698,0;1.7328,-.0038,0;4.4674,1.7243,0;2.9686,2.5898,0;4.4723,3.455,0;2.4673,3.4609,0;3.971,4.3262,0;.4634,5.2038,0;3.9661,.859,0;2.4673,5.2002,0;3.4648,-.0063,0;4.2008,6.1977,0;0,2.0104,0;.4582,6.9388,0;3.9686,2.5911,0;2.966,4.3334,0;2.5995,.495,0;1.7313,-1.0038,0;5.4674,1.7229,0;7.1514,-2.1418,0;5.8534,-2.8925,0;7.1568,-.6424,0;-1.3001,.2469,0;2.2255,8.2338,0;0,-.5,0;4.551,-2.1392,0;5.8555,.1127,0;2.9686,6.9315,0;-1.3012,1.7514,0;.7209,8.2393,0;1.3012,1.7514,0;3.0556,2.0974,0;2.4987,2.419,0;4.856,3.7755,0;4.8542,3.1323,0;2.0845,3.1394,0;2.0835,3.7814,0;3.8868,4.819,0;4.4414,4.4956,0;.0304,5.4538,0;.8964,4.9538,0;.2134,4.7708,0;4.3988,.6084,0;3.5335,1.1097,0;2.0339,4.9508,0;3.2142,-.4389,0;2.6003,.995,0;

Duplicates CHEMBL102070_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.sdf

Formula	C₂₇H₂₈N₆O₂
MW	468.56
InChIKey	BVEQCHOPJBXACS-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.32198
PSA	102.22
MR	138.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.98611
PM7_Total_Energy_ev	-5400.59083
PM7_Electronic_Energy_ev	-49276.96427
PM7_Dipole_Debye	6.41415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	491.11
PM7_COSMO_Volue_cubic_ang	576.47
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.8962813954808673
OPENEYE_Name	~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]pyridine-3-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cccnc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)c1cccnc1
InChI	1/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)/t24-,25-/m1/s1
AuxInfo	1/1/N:24,2,3,4,5,6,8,9,7,10,11,12,22,23,20,21,25,1,13,17,15,14,16,27,26,19,18,28,29,30,33,32,31,35,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;s7d13;d8s9;s10;d16;s14;;;;s20;s21;s17;s19;s1s16;s15s25;t1;d11s13;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;/rC:3.3341,5.6989,0;6.7187,-1.8912,0;5.8534,-2.3925,0;6.7231,-.8912,0;-.8675,.4975,0;1.9736,7.8019,0;;4.9836,-1.8886,0;5.8533,-.3873,0;2.4686,6.933,0;-.8675,1.5027,0;.9684,7.8048,0;.8675,1.5027,0;.8675,.4975,0;4.9791,-.8835,0;1.9686,6.0669,0;.9634,6.0698,0;1.7328,-.0038,0;4.4674,1.7243,0;2.9686,2.5898,0;4.4723,3.455,0;2.4673,3.4609,0;3.971,4.3262,0;.4634,5.2038,0;3.9661,.859,0;2.4673,5.2002,0;3.4648,-.0063,0;4.2008,6.1977,0;0,2.0104,0;.4582,6.9388,0;3.9686,2.5911,0;2.966,4.3334,0;2.5995,.495,0;1.7313,-1.0038,0;5.4674,1.7229,0;7.1514,-2.1418,0;5.8534,-2.8925,0;7.1568,-.6424,0;-1.3001,.2469,0;2.2255,8.2338,0;0,-.5,0;4.551,-2.1392,0;5.8555,.1127,0;2.9686,6.9315,0;-1.3012,1.7514,0;.7209,8.2393,0;1.3012,1.7514,0;3.0556,2.0974,0;2.4987,2.419,0;4.856,3.7755,0;4.8542,3.1323,0;2.0845,3.1394,0;2.0835,3.7814,0;3.8868,4.819,0;4.4414,4.4956,0;.0304,5.4538,0;.8964,4.9538,0;.2134,4.7708,0;4.3988,.6084,0;3.5335,1.1097,0;2.0339,4.9508,0;3.2142,-.4389,0;2.6003,.995,0;
Duplicates	CHEMBL102070_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102070_s0.sdf