CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195750_s0_p0 (2538481)

Formula C₂₀H₂₅N₃O₂

MW 339.44

InChIKey ZHVQXJZQHWNCES-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.9511

PSA 55.81

MR 105.164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.90521

PM7_Total_Energy_ev -3941.02203

PM7_Electronic_Energy_ev -30813.90482

PM7_Dipole_Debye 4.35856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 376.68

PM7_COSMO_Volue_cubic_ang 428.62

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.662915937803693

OPENEYE_Name 4-[[4-[(1~{S})-1-phenylethyl]piperazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C(C)N2CCN(CC2)Cc3ccc(cc3)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1CCN(CC1)[C@H](c1ccccc1)C

InChI 1/C20H25N3O2/c1-16(18-5-3-2-4-6-18)23-13-11-22(12-14-23)15-17-7-9-19(10-8-17)20(24)21-25/h2-10,16,25H,11-15H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H25N3O2/c1-16(18-5-3-2-4-6-18)23-13-11-22(12-14-23)15-17-7-9-19(10-8-17)20(24)21-25/h2-10,16,25H,11-15H2,1H3,(H,21,24)/t16-/m0/s1

AuxInfo 1/1/N:18,1,2,3,6,7,8,9,4,5,14,15,16,17,19,20,11,12,10,13,23,21,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;s14;s15;;s11;s12s18;s14s15s19;s16s17s20;s13;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,5.0126,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,3.2626,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.1664,-5.758,0;2.1664,-7.258,0;

Duplicates CHEMBL5195750_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.sdf

Formula	C₂₀H₂₅N₃O₂
MW	339.44
InChIKey	ZHVQXJZQHWNCES-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.9511
PSA	55.81
MR	105.164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.90521
PM7_Total_Energy_ev	-3941.02203
PM7_Electronic_Energy_ev	-30813.90482
PM7_Dipole_Debye	4.35856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	376.68
PM7_COSMO_Volue_cubic_ang	428.62
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.662915937803693
OPENEYE_Name	4-[[4-[(1~{S})-1-phenylethyl]piperazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(C)N2CCN(CC2)Cc3ccc(cc3)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1CCN(CC1)[C@H](c1ccccc1)C
InChI	1/C20H25N3O2/c1-16(18-5-3-2-4-6-18)23-13-11-22(12-14-23)15-17-7-9-19(10-8-17)20(24)21-25/h2-10,16,25H,11-15H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H25N3O2/c1-16(18-5-3-2-4-6-18)23-13-11-22(12-14-23)15-17-7-9-19(10-8-17)20(24)21-25/h2-10,16,25H,11-15H2,1H3,(H,21,24)/t16-/m0/s1
AuxInfo	1/1/N:18,1,2,3,6,7,8,9,4,5,14,15,16,17,19,20,11,12,10,13,23,21,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;s14;s15;;s11;s12s18;s14s15s19;s16s17s20;s13;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,5.0126,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,3.2626,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.1664,-5.758,0;2.1664,-7.258,0;
Duplicates	CHEMBL5195750_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p0.sdf