CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195750_s0_p7 (2538482)

Formula C₂₀H₂₆N₃O₂

MW 340.44

InChIKey ZHVQXJZQHWNCES-VFUFUFBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.1653

PSA 57.01

MR 106.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.25791

PM7_Total_Energy_ev -3948.46686

PM7_Electronic_Energy_ev -31292.91682

PM7_Dipole_Debye 17.03826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.145

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 377.86

PM7_COSMO_Volue_cubic_ang 433.19

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 11.145

PM7_Energy_Gap_ev 7.281

PM7_Global_Hardness_ev 3.6405

PM7_Global_Softness_ev 0.2746875429199286

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -0.910125

PM7_Electrophilicity_ev 7.734860630407911

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

SMILES c1ccc(cc1)C(C)[NH+]2CCN(CC2)Cc3ccc(cc3)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1CC[NH+](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)/p+1/fC20H26N3O2/h21,23H/q+1

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)/p+1/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:51cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6159,5.2737,0;1.6765,5.6166,0;2.7943,4.2897,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.9077,4.969,0;2.0255,3.6421,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,-2.4976,0;1.0784,3.9785,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;2.9983,5.5958,0;1.5895,6.109,0;3.2647,4.1203,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.4381,5.1405,0;2.1148,3.1501,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.1664,-5.758,0;2.1664,-7.258,0;1.1895,1.895,0;

Duplicates CHEMBL5195750_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₂
MW	340.44
InChIKey	ZHVQXJZQHWNCES-VFUFUFBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.1653
PSA	57.01
MR	106.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.25791
PM7_Total_Energy_ev	-3948.46686
PM7_Electronic_Energy_ev	-31292.91682
PM7_Dipole_Debye	17.03826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.145
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	377.86
PM7_COSMO_Volue_cubic_ang	433.19
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	11.145
PM7_Energy_Gap_ev	7.281
PM7_Global_Hardness_ev	3.6405
PM7_Global_Softness_ev	0.2746875429199286
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-0.910125
PM7_Electrophilicity_ev	7.734860630407911
OPENEYE_Name	4-[[4-[(1~{S})-1-phenylethyl]piperazin-4-ium-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(C)[NH+]2CCN(CC2)Cc3ccc(cc3)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1CC[NH+](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)/p+1/fC20H26N3O2/h21,23H/q+1
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)/p+1/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:51cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6159,5.2737,0;1.6765,5.6166,0;2.7943,4.2897,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.9077,4.969,0;2.0255,3.6421,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,-2.4976,0;1.0784,3.9785,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;2.9983,5.5958,0;1.5895,6.109,0;3.2647,4.1203,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.4381,5.1405,0;2.1148,3.1501,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.1664,-5.758,0;2.1664,-7.258,0;1.1895,1.895,0;
Duplicates	CHEMBL5195750_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195750_s0_p7.sdf