CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189028_p0 (2531059)

Formula C₂₅H₃₄N₄O₃

MW 438.57

InChIKey OUZOYFTYJMWXPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1505

PSA 69.14

MR 133.875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.2695

PM7_Total_Energy_ev -5159.18189

PM7_Electronic_Energy_ev -47787.9642

PM7_Dipole_Debye 4.92966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 462.84

PM7_COSMO_Volue_cubic_ang 551.53

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.01

PM7_Electronigativity_ev 4.01

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 2.017072252885098

OPENEYE_Name ~{N}-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-4-methoxy-~{N}-(2-pyridyl)cyclohexanecarboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)OC)O

Canonical_SMILES CO[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CCN1CCN(CC1)c1ccccc1O

InChI 1/C25H34N4O3/c1-32-21-11-9-20(10-12-21)25(31)29(24-8-4-5-13-26-24)19-16-27-14-17-28(18-15-27)22-6-2-3-7-23(22)30/h2-8,13,20-21,30H,9-12,14-19H2,1H3

InChI_3D 1S/C25H34N4O3/c1-32-21-11-9-20(10-12-21)25(31)29(24-8-4-5-13-26-24)19-16-27-14-17-28(18-15-27)22-6-2-3-7-23(22)30/h2-8,13,20-21,30H,9-12,14-19H2,1H3/t20-,21+

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,13,14,15,16,8,19,20,24,17,18,25,21,22,9,10,11,12,26,28,27,29,31,30,32/E:(9,10)(11,12)(14,15)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;;s24;d8s11;s9s17s18;s19s20s24;s11s12s25;d12;s10;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:.8851,9.5129,0;1.7497,10.0155,0;;-.8675,.4975,0;.8822,8.5129,0;2.6202,9.5129,0;.8675,.4975,0;-.8675,1.5027,0;1.7527,8.0103,0;2.6262,8.5077,0;.8675,1.5027,0;2.5995,1.4976,0;4.7598,3.1348,0;4.4551,1.4267,0;5.7493,2.9583,0;5.4447,1.2502,0;2.6157,6.5102,0;.8809,6.5153,0;2.6127,5.5051,0;.8779,5.5102,0;4.1177,2.3681,0;6.0968,2.0151,0;8.4784,3.39,0;1.7409,4.0001,0;1.7379,3.0001,0;0,2.0104,0;1.7498,7.0103,0;1.7438,5.0001,0;1.735,2.0001,0;2.5966,.4976,0;3.4922,8.0077,0;7.6124,2.8901,0;.4521,9.7629,0;1.749,10.5155,0;0,-.5,0;-1.3001,.2469,0;.4488,8.2635,0;3.0525,9.7641,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3268,3.3848,0;4.9313,3.6044,0;4.4536,.9267,0;3.9624,1.3418,0;5.7494,3.4583,0;6.2416,3.046,0;5.8762,.9977,0;5.2718,.7811,0;2.7872,6.9798,0;3.1079,6.4223,0;.3882,6.4304,0;.7122,6.9859,0;3.1052,5.5914,0;2.7842,5.0354,0;.7037,5.0415,0;.386,5.5994,0;3.7967,2.7515,0;6.4167,1.6308,0;8.2284,3.8231,0;8.7284,2.957,0;8.9114,3.64,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;3.9252,8.2577,0;

Duplicates CHEMBL5189028_p0;CHEMBL5222027_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.sdf

Formula	C₂₅H₃₄N₄O₃
MW	438.57
InChIKey	OUZOYFTYJMWXPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1505
PSA	69.14
MR	133.875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.2695
PM7_Total_Energy_ev	-5159.18189
PM7_Electronic_Energy_ev	-47787.9642
PM7_Dipole_Debye	4.92966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	462.84
PM7_COSMO_Volue_cubic_ang	551.53
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.01
PM7_Electronigativity_ev	4.01
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	2.017072252885098
OPENEYE_Name	~{N}-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-4-methoxy-~{N}-(2-pyridyl)cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)OC)O
Canonical_SMILES	CO[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CCN1CCN(CC1)c1ccccc1O
InChI	1/C25H34N4O3/c1-32-21-11-9-20(10-12-21)25(31)29(24-8-4-5-13-26-24)19-16-27-14-17-28(18-15-27)22-6-2-3-7-23(22)30/h2-8,13,20-21,30H,9-12,14-19H2,1H3
InChI_3D	1S/C25H34N4O3/c1-32-21-11-9-20(10-12-21)25(31)29(24-8-4-5-13-26-24)19-16-27-14-17-28(18-15-27)22-6-2-3-7-23(22)30/h2-8,13,20-21,30H,9-12,14-19H2,1H3/t20-,21+
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,13,14,15,16,8,19,20,24,17,18,25,21,22,9,10,11,12,26,28,27,29,31,30,32/E:(9,10)(11,12)(14,15)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;;s24;d8s11;s9s17s18;s19s20s24;s11s12s25;d12;s10;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:.8851,9.5129,0;1.7497,10.0155,0;;-.8675,.4975,0;.8822,8.5129,0;2.6202,9.5129,0;.8675,.4975,0;-.8675,1.5027,0;1.7527,8.0103,0;2.6262,8.5077,0;.8675,1.5027,0;2.5995,1.4976,0;4.7598,3.1348,0;4.4551,1.4267,0;5.7493,2.9583,0;5.4447,1.2502,0;2.6157,6.5102,0;.8809,6.5153,0;2.6127,5.5051,0;.8779,5.5102,0;4.1177,2.3681,0;6.0968,2.0151,0;8.4784,3.39,0;1.7409,4.0001,0;1.7379,3.0001,0;0,2.0104,0;1.7498,7.0103,0;1.7438,5.0001,0;1.735,2.0001,0;2.5966,.4976,0;3.4922,8.0077,0;7.6124,2.8901,0;.4521,9.7629,0;1.749,10.5155,0;0,-.5,0;-1.3001,.2469,0;.4488,8.2635,0;3.0525,9.7641,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3268,3.3848,0;4.9313,3.6044,0;4.4536,.9267,0;3.9624,1.3418,0;5.7494,3.4583,0;6.2416,3.046,0;5.8762,.9977,0;5.2718,.7811,0;2.7872,6.9798,0;3.1079,6.4223,0;.3882,6.4304,0;.7122,6.9859,0;3.1052,5.5914,0;2.7842,5.0354,0;.7037,5.0415,0;.386,5.5994,0;3.7967,2.7515,0;6.4167,1.6308,0;8.2284,3.8231,0;8.7284,2.957,0;8.9114,3.64,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;3.9252,8.2577,0;
Duplicates	CHEMBL5189028_p0;CHEMBL5222027_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p0.sdf