CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100641_s0 (686)

Formula C₂₇H₂₈N₄O₂

MW 440.54

InChIKey XEWGFOJEIKKSMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

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 2.61

logP 3.30088

PSA 80.46

MR 134.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.38433

PM7_Total_Energy_ev -5028.158

PM7_Electronic_Energy_ev -46273.94448

PM7_Dipole_Debye 4.32337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 457.79

PM7_COSMO_Volue_cubic_ang 547.23

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.9149250367605473

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4ccccc4)O

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

InChI 1/C27H28N4O2/c1-21-24(13-8-14-29-21)25(20-28)30-15-17-31(18-16-30)26(32)19-27(33,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,33H,15-19H2,1H3

InChI_3D 1S/C27H28N4O2/c1-21-24(13-8-14-29-21)25(20-28)30-15-17-31(18-16-30)26(32)19-27(33,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,33H,15-19H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,25,1,18,15,16,17,26,19,27,28,29,31,30,32,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s26;d19;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s33;/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;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-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;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;6.2801,-5.6405,0;

Duplicates CHEMBL100641_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.sdf

Formula	C₂₇H₂₈N₄O₂
MW	440.54
InChIKey	XEWGFOJEIKKSMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
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	2.61
logP	3.30088
PSA	80.46
MR	134.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.38433
PM7_Total_Energy_ev	-5028.158
PM7_Electronic_Energy_ev	-46273.94448
PM7_Dipole_Debye	4.32337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	457.79
PM7_COSMO_Volue_cubic_ang	547.23
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.9149250367605473
OPENEYE_Name	(2~{S})-2-[4-(3-hydroxy-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4ccccc4)O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)(c1ccccc1)O
InChI	1/C27H28N4O2/c1-21-24(13-8-14-29-21)25(20-28)30-15-17-31(18-16-30)26(32)19-27(33,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,33H,15-19H2,1H3
InChI_3D	1S/C27H28N4O2/c1-21-24(13-8-14-29-21)25(20-28)30-15-17-31(18-16-30)26(32)19-27(33,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,33H,15-19H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,25,1,18,15,16,17,26,19,27,28,29,31,30,32,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s26;d19;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s33;/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;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-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;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;6.2801,-5.6405,0;
Duplicates	CHEMBL100641_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100641_s0.sdf