CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101927_p0 (2076)

Formula C₂₀H₂₅N₃O

MW 323.44

InChIKey LRJYSUQXFXGBMT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.5009

PSA 35.58

MR 104.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.61058

PM7_Total_Energy_ev -3647.13989

PM7_Electronic_Energy_ev -27996.49217

PM7_Dipole_Debye 3.86242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 375.28

PM7_COSMO_Volue_cubic_ang 419.22

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.513959825750242

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCCN2CCN(CC2)Cc3ccccc3

Canonical_SMILES O=C(c1ccccc1)NCCN1CCN(CC1)Cc1ccccc1

InChI 1/C20H25N3O/c24-20(19-9-5-2-6-10-19)21-11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)/f/h21H

InChI_3D 1S/C20H25N3O/c24-20(19-9-5-2-6-10-19)21-11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,20,19,16,17,14,15,18,12,11,13,23,22,21,24/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;s12;;s19;s14s15s18;s16s17s19;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.0014,8.023,0;.8674,-4.508,0;.8689,7.5255,0;-.8661,7.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.8689,6.5203,0;-.8661,6.5203,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.0014,6.0126,0;.8674,-2.4976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,8.523,0;.8674,-5.008,0;1.3015,7.7761,0;-1.2988,7.7761,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.3026,6.2716,0;-1.2999,6.2716,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL101927_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.sdf

Formula	C₂₀H₂₅N₃O
MW	323.44
InChIKey	LRJYSUQXFXGBMT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.5009
PSA	35.58
MR	104.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.61058
PM7_Total_Energy_ev	-3647.13989
PM7_Electronic_Energy_ev	-27996.49217
PM7_Dipole_Debye	3.86242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	375.28
PM7_COSMO_Volue_cubic_ang	419.22
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.513959825750242
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCN2CCN(CC2)Cc3ccccc3
Canonical_SMILES	O=C(c1ccccc1)NCCN1CCN(CC1)Cc1ccccc1
InChI	1/C20H25N3O/c24-20(19-9-5-2-6-10-19)21-11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)/f/h21H
InChI_3D	1S/C20H25N3O/c24-20(19-9-5-2-6-10-19)21-11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,20,19,16,17,14,15,18,12,11,13,23,22,21,24/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;s12;;s19;s14s15s18;s16s17s19;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.0014,8.023,0;.8674,-4.508,0;.8689,7.5255,0;-.8661,7.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.8689,6.5203,0;-.8661,6.5203,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.0014,6.0126,0;.8674,-2.4976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,8.523,0;.8674,-5.008,0;1.3015,7.7761,0;-1.2988,7.7761,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.3026,6.2716,0;-1.2999,6.2716,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL101927_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p0.sdf