CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192796_p0 (2535230)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey YUDJFSRXZHYHCF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 2.18

logP 2.3901

PSA 55.81

MR 100.357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.30526

PM7_Total_Energy_ev -3791.12274

PM7_Electronic_Energy_ev -28493.75742

PM7_Dipole_Debye 4.13776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 408.34

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.695141306961645

OPENEYE_Name 4-[(4-benzylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)CN2CCN(CC2)Cc3ccc(cc3)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1

InChI 1/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/f/h20H

InChI_3D 1S/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,14,15,16,17,18,19,11,12,10,13,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;s11;s12;s14s15s18;s16s17s19;s13;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.0255,0;-.0001,5.0255,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,6.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,7.023,0;1.7334,7.023,0;.0014,8.023,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1675,5.2761,0;-.4327,5.2761,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,6.773,0;-.4316,8.273,0;

Duplicates CHEMBL5192796_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	YUDJFSRXZHYHCF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	2.18
logP	2.3901
PSA	55.81
MR	100.357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.30526
PM7_Total_Energy_ev	-3791.12274
PM7_Electronic_Energy_ev	-28493.75742
PM7_Dipole_Debye	4.13776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	408.34
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.695141306961645
OPENEYE_Name	4-[(4-benzylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)CN2CCN(CC2)Cc3ccc(cc3)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1
InChI	1/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/f/h20H
InChI_3D	1S/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,14,15,16,17,18,19,11,12,10,13,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;s11;s12;s14s15s18;s16s17s19;s13;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.0255,0;-.0001,5.0255,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,6.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,7.023,0;1.7334,7.023,0;.0014,8.023,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1675,5.2761,0;-.4327,5.2761,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,6.773,0;-.4316,8.273,0;
Duplicates	CHEMBL5192796_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p0.sdf