CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103753_s0 (3865)

Formula C₂₆H₂₆N₄O₂

MW 426.52

InChIKey FMTWOXJEAYZPIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.99248

PSA 80.46

MR 129.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.00363

PM7_Total_Energy_ev -4877.73903

PM7_Electronic_Energy_ev -43669.50328

PM7_Dipole_Debye 2.99834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 444.07

PM7_COSMO_Volue_cubic_ang 527.36

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.8495463824589975

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

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

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

InChI 1/C26H26N4O2/c27-19-24(21-8-7-13-28-20-21)29-14-16-30(17-15-29)25(31)18-26(32,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,20,24,32H,14-18H2

InChI_3D 1S/C26H26N4O2/c27-19-24(21-8-7-13-28-20-21)29-14-16-30(17-15-29)25(31)18-26(32,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,20,24,32H,14-18H2/t24-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,13,9,10,11,12,14,22,23,20,21,24,1,15,18,16,17,25,19,26,27,28,30,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(16,17)(22,23)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s1s18;s16s17s24;t1;d14s15;s19s20s21;s22s23s25;d19;s26;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;s32;/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;5.8474,-5.3898,0;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;6.2801,-5.6405,0;

Duplicates CHEMBL103753_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.sdf

Formula	C₂₆H₂₆N₄O₂
MW	426.52
InChIKey	FMTWOXJEAYZPIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.99248
PSA	80.46
MR	129.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.00363
PM7_Total_Energy_ev	-4877.73903
PM7_Electronic_Energy_ev	-43669.50328
PM7_Dipole_Debye	2.99834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	444.07
PM7_COSMO_Volue_cubic_ang	527.36
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.8495463824589975
OPENEYE_Name	(2~{R})-2-[4-(3-hydroxy-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4ccccc4)O
Canonical_SMILES	N#C[C@@H](c1cccnc1)N1CCN(CC1)C(=O)CC(c1ccccc1)(c1ccccc1)O
InChI	1/C26H26N4O2/c27-19-24(21-8-7-13-28-20-21)29-14-16-30(17-15-29)25(31)18-26(32,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,20,24,32H,14-18H2
InChI_3D	1S/C26H26N4O2/c27-19-24(21-8-7-13-28-20-21)29-14-16-30(17-15-29)25(31)18-26(32,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,20,24,32H,14-18H2/t24-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,13,9,10,11,12,14,22,23,20,21,24,1,15,18,16,17,25,19,26,27,28,30,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(16,17)(22,23)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s1s18;s16s17s24;t1;d14s15;s19s20s21;s22s23s25;d19;s26;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;s32;/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;5.8474,-5.3898,0;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;6.2801,-5.6405,0;
Duplicates	CHEMBL103753_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103753_s0.sdf