CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101245_s0 (1319)

Formula C₂₆H₂₆N₄O

MW 410.52

InChIKey NPVHNNBFVUFYHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.88848

PSA 60.23

MR 128.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.36697

PM7_Total_Energy_ev -4582.73762

PM7_Electronic_Energy_ev -40231.75749

PM7_Dipole_Debye 1.39586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 443.74

PM7_COSMO_Volue_cubic_ang 516.74

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.9121055222849246

OPENEYE_Name (2~{R})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1)N2CCN(CC2)C(=O)CC(c3ccccc3)c4ccccc4

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

InChI 1/C26H26N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,24-25H,14-18H2

InChI_3D 1S/C26H26N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,24-25H,14-18H2/t25-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,24,1,15,16,17,18,26,25,19,27,28,30,29,31/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(21,22)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s1s18;s16s17s24;t1;d14s15;s19s20s21;s22s23s25;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;9.6093,-4.3953,0;2.5873,-3.5176,0;2.5847,-5.2526,0;9.1105,-5.2621,0;9.1131,-3.5271,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;8.1053,-5.2606,0;8.1079,-3.5256,0;;-.8675,1.5027,0;.8675,1.5027,0;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;1.5885,-4.3837,0;10.1093,-4.396,0;2.3373,-3.0846,0;2.3335,-5.6849,0;9.3605,-5.6951,0;9.3643,-3.0948,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;7.856,-5.694,0;7.8598,-3.0915,0;0,-.5,0;-1.3012,1.7514,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;

Duplicates CHEMBL101245_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.sdf

Formula	C₂₆H₂₆N₄O
MW	410.52
InChIKey	NPVHNNBFVUFYHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.88848
PSA	60.23
MR	128.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.36697
PM7_Total_Energy_ev	-4582.73762
PM7_Electronic_Energy_ev	-40231.75749
PM7_Dipole_Debye	1.39586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	443.74
PM7_COSMO_Volue_cubic_ang	516.74
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.9121055222849246
OPENEYE_Name	(2~{R})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1)N2CCN(CC2)C(=O)CC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@@H](c1cccnc1)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C26H26N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,24-25H,14-18H2
InChI_3D	1S/C26H26N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,24-25H,14-18H2/t25-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,24,1,15,16,17,18,26,25,19,27,28,30,29,31/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(21,22)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s1s18;s16s17s24;t1;d14s15;s19s20s21;s22s23s25;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;9.6093,-4.3953,0;2.5873,-3.5176,0;2.5847,-5.2526,0;9.1105,-5.2621,0;9.1131,-3.5271,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;8.1053,-5.2606,0;8.1079,-3.5256,0;;-.8675,1.5027,0;.8675,1.5027,0;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;1.5885,-4.3837,0;10.1093,-4.396,0;2.3373,-3.0846,0;2.3335,-5.6849,0;9.3605,-5.6951,0;9.3643,-3.0948,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;7.856,-5.694,0;7.8598,-3.0915,0;0,-.5,0;-1.3012,1.7514,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;
Duplicates	CHEMBL101245_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101245_s0.sdf