CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189028_p7 (2531060)

Formula C₂₅H₃₅N₄O₃

MW 439.58

InChIKey OUZOYFTYJMWXPA-UZHYPHJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.3647

PSA 70.34

MR 134.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.39798

PM7_Total_Energy_ev -5167.2222

PM7_Electronic_Energy_ev -50019.16395

PM7_Dipole_Debye 6.17711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev -3.362

PM7_COSMO_Area_square_ang 440.77

PM7_COSMO_Volue_cubic_ang 551.07

PM7_Electron_Affinity_ev 3.362

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -7.123

PM7_Electronigativity_ev 7.123

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 6.74516471683063

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)OC)O

Canonical_SMILES CO[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CC[NH+]1CCN(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/p+1/fC25H35N4O3/h27H/q+1

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/p+1/t20-,21+

AuxInfo 1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:3.9967,9.7548,0;4.9817,9.5821,0;;-.8675,.4975,0;3.3502,8.9918,0;5.3237,8.6369,0;.8675,.4975,0;-.8675,1.5027,0;3.6922,8.0466,0;4.6807,7.8643,0;.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;3.3857,6.3433,0;2.0622,7.4649,0;2.7359,5.5765,0;1.4124,6.6981,0;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;3.0457,7.2837,0;1.7461,5.7501,0;1.735,2.0001,0;2.5966,.4976,0;5.0209,6.924,0;7.6124,2.8901,0;3.8266,10.225,0;5.3033,9.965,0;0,-.5,0;-1.3001,.2469,0;2.8581,9.0803,0;5.8162,8.5506,0;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;3.8195,6.592,0;3.7056,5.959,0;1.6307,7.7174,0;2.2364,7.9336,0;3.1682,5.3252,0;2.5644,5.1068,0;.9772,6.4519,0;1.0936,7.0833,0;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;5.5131,6.8362,0;1.2531,5.6667,0;

Duplicates CHEMBL5189028_p7;CHEMBL5222027_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.sdf

Formula	C₂₅H₃₅N₄O₃
MW	439.58
InChIKey	OUZOYFTYJMWXPA-UZHYPHJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.3647
PSA	70.34
MR	134.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.39798
PM7_Total_Energy_ev	-5167.2222
PM7_Electronic_Energy_ev	-50019.16395
PM7_Dipole_Debye	6.17711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	-3.362
PM7_COSMO_Area_square_ang	440.77
PM7_COSMO_Volue_cubic_ang	551.07
PM7_Electron_Affinity_ev	3.362
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-7.123
PM7_Electronigativity_ev	7.123
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	6.74516471683063
OPENEYE_Name	~{N}-[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-4-methoxy-~{N}-(2-pyridyl)cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)OC)O
Canonical_SMILES	CO[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CC[NH+]1CCN(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/p+1/fC25H35N4O3/h27H/q+1
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/p+1/t20-,21+
AuxInfo	1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:3.9967,9.7548,0;4.9817,9.5821,0;;-.8675,.4975,0;3.3502,8.9918,0;5.3237,8.6369,0;.8675,.4975,0;-.8675,1.5027,0;3.6922,8.0466,0;4.6807,7.8643,0;.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;3.3857,6.3433,0;2.0622,7.4649,0;2.7359,5.5765,0;1.4124,6.6981,0;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;3.0457,7.2837,0;1.7461,5.7501,0;1.735,2.0001,0;2.5966,.4976,0;5.0209,6.924,0;7.6124,2.8901,0;3.8266,10.225,0;5.3033,9.965,0;0,-.5,0;-1.3001,.2469,0;2.8581,9.0803,0;5.8162,8.5506,0;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;3.8195,6.592,0;3.7056,5.959,0;1.6307,7.7174,0;2.2364,7.9336,0;3.1682,5.3252,0;2.5644,5.1068,0;.9772,6.4519,0;1.0936,7.0833,0;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;5.5131,6.8362,0;1.2531,5.6667,0;
Duplicates	CHEMBL5189028_p7;CHEMBL5222027_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189028_p7.sdf