CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100522_s0 (538)

Formula C₂₆H₂₇N₅O₂

MW 441.53

InChIKey IGDPZQCLVSGOAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.69588

PSA 93.35

MR 131.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.38356

PM7_Total_Energy_ev -5077.92495

PM7_Electronic_Energy_ev -46382.19318

PM7_Dipole_Debye 2.4458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 453.88

PM7_COSMO_Volue_cubic_ang 542.84

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.940378320576317

OPENEYE_Name (2~{S})-2-[4-[(3~{S})-3-hydroxy-3-phenyl-3-(3-pyridyl)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

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

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

InChI 1/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3

InChI_3D 1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3/t24-,26+/m1/s1

AuxInfo 1/0/N:23,2,3,4,5,6,7,8,9,10,11,12,21,22,19,20,24,1,13,17,14,15,16,25,18,26,27,28,29,31,30,32,33/E:(3,4)(7,8)(13,14)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;s5;s6;;d7s8;s9d13;s10;d16;;;;s19;s20;s17;s18;s1s16;s14s15s24;t1;d11s13;d12s17;s18s19s20;s21s22s25;d18;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s33;/rC:4.6201,-5.7375,0;5.6356,-2.2646,0;4.7703,-2.7659,0;5.64,-1.2646,0;-.8675,.4975,0;5.7547,-7.9704,0;3.9005,-2.262,0;4.7702,-.7607,0;;5.2522,-7.1058,0;-.8675,1.5027,0;5.2521,-8.841,0;.8675,1.5027,0;3.896,-1.2569,0;.8675,.4975,0;4.2521,-7.1029,0;3.7495,-7.9735,0;1.3793,-2.1103,0;3.2521,-3.6258,0;1.7484,-4.491,0;3.7533,-4.497,0;2.2497,-5.3622,0;2.7495,-7.9705,0;1.8805,-1.245,0;3.7534,-6.2362,0;2.3818,-.3797,0;5.4869,-5.2387,0;0,2.0104,0;4.247,-8.8469,0;2.2521,-3.6271,0;3.2546,-5.3694,0;.3793,-2.1088,0;2.883,.4856,0;6.0683,-2.5152,0;4.7703,-3.2659,0;6.0737,-1.0159,0;-1.3001,.2469,0;6.2547,-7.9697,0;3.4679,-2.5127,0;4.7724,-.2607,0;0,-.5,0;5.5022,-6.6728,0;-1.3012,1.7514,0;5.5034,-9.2732,0;1.3012,1.7514,0;3.165,-3.1334,0;3.722,-3.455,0;1.3646,-4.8115,0;1.3665,-4.1684,0;4.1362,-4.1754,0;4.1371,-4.8174,0;2.3339,-5.855,0;1.7793,-5.5316,0;2.7481,-8.4705,0;2.751,-7.4705,0;2.2495,-7.9691,0;1.4479,-.9944,0;2.3132,-1.4956,0;3.32,-6.4856,0;2.6337,.919,0;

Duplicates CHEMBL100522_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.sdf

Formula	C₂₆H₂₇N₅O₂
MW	441.53
InChIKey	IGDPZQCLVSGOAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.69588
PSA	93.35
MR	131.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.38356
PM7_Total_Energy_ev	-5077.92495
PM7_Electronic_Energy_ev	-46382.19318
PM7_Dipole_Debye	2.4458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	453.88
PM7_COSMO_Volue_cubic_ang	542.84
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.940378320576317
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-hydroxy-3-phenyl-3-(3-pyridyl)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4cccnc4)O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@](c1cccnc1)(c1ccccc1)O
InChI	1/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3
InChI_3D	1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3/t24-,26+/m1/s1
AuxInfo	1/0/N:23,2,3,4,5,6,7,8,9,10,11,12,21,22,19,20,24,1,13,17,14,15,16,25,18,26,27,28,29,31,30,32,33/E:(3,4)(7,8)(13,14)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;s5;s6;;d7s8;s9d13;s10;d16;;;;s19;s20;s17;s18;s1s16;s14s15s24;t1;d11s13;d12s17;s18s19s20;s21s22s25;d18;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s33;/rC:4.6201,-5.7375,0;5.6356,-2.2646,0;4.7703,-2.7659,0;5.64,-1.2646,0;-.8675,.4975,0;5.7547,-7.9704,0;3.9005,-2.262,0;4.7702,-.7607,0;;5.2522,-7.1058,0;-.8675,1.5027,0;5.2521,-8.841,0;.8675,1.5027,0;3.896,-1.2569,0;.8675,.4975,0;4.2521,-7.1029,0;3.7495,-7.9735,0;1.3793,-2.1103,0;3.2521,-3.6258,0;1.7484,-4.491,0;3.7533,-4.497,0;2.2497,-5.3622,0;2.7495,-7.9705,0;1.8805,-1.245,0;3.7534,-6.2362,0;2.3818,-.3797,0;5.4869,-5.2387,0;0,2.0104,0;4.247,-8.8469,0;2.2521,-3.6271,0;3.2546,-5.3694,0;.3793,-2.1088,0;2.883,.4856,0;6.0683,-2.5152,0;4.7703,-3.2659,0;6.0737,-1.0159,0;-1.3001,.2469,0;6.2547,-7.9697,0;3.4679,-2.5127,0;4.7724,-.2607,0;0,-.5,0;5.5022,-6.6728,0;-1.3012,1.7514,0;5.5034,-9.2732,0;1.3012,1.7514,0;3.165,-3.1334,0;3.722,-3.455,0;1.3646,-4.8115,0;1.3665,-4.1684,0;4.1362,-4.1754,0;4.1371,-4.8174,0;2.3339,-5.855,0;1.7793,-5.5316,0;2.7481,-8.4705,0;2.751,-7.4705,0;2.2495,-7.9691,0;1.4479,-.9944,0;2.3132,-1.4956,0;3.32,-6.4856,0;2.6337,.919,0;
Duplicates	CHEMBL100522_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100522_s0.sdf