CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101927_p7 (2077)

Formula C₂₀H₂₆N₃O

MW 324.45

InChIKey LRJYSUQXFXGBMT-UARKIMRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7151

PSA 36.78

MR 105.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.65694

PM7_Total_Energy_ev -3654.58355

PM7_Electronic_Energy_ev -29117.08432

PM7_Dipole_Debye 10.79156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.79

PM7_LUMO_Energy_ev -3.494

PM7_COSMO_Area_square_ang 371.72

PM7_COSMO_Volue_cubic_ang 420.83

PM7_Electron_Affinity_ev 3.494

PM7_Ionization_Energy_ev 11.79

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -7.642

PM7_Electronigativity_ev 7.642

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 7.039556894889103

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

SMILES c1ccc(cc1)C(=O)NCC[NH+]2CCN(CC2)Cc3ccccc3

Canonical_SMILES O=C(c1ccccc1)NCC[NH+]1CCN(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)/p+1/fC20H26N3O/h21-22H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.4725,6.5074,0;.8674,-4.508,0;-3.4886,6.6858,0;-4.8155,5.5681,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-2.8409,5.9171,0;-4.1679,4.7993,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.1773,4.9699,0;.8674,-2.4976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-4.7947,6.8898,0;.8674,-5.008,0;-3.3191,7.1563,0;-5.3079,5.481,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-2.349,6.0063,0;-4.3394,4.3296,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL101927_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.sdf

Formula	C₂₀H₂₆N₃O
MW	324.45
InChIKey	LRJYSUQXFXGBMT-UARKIMRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7151
PSA	36.78
MR	105.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.65694
PM7_Total_Energy_ev	-3654.58355
PM7_Electronic_Energy_ev	-29117.08432
PM7_Dipole_Debye	10.79156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.79
PM7_LUMO_Energy_ev	-3.494
PM7_COSMO_Area_square_ang	371.72
PM7_COSMO_Volue_cubic_ang	420.83
PM7_Electron_Affinity_ev	3.494
PM7_Ionization_Energy_ev	11.79
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-7.642
PM7_Electronigativity_ev	7.642
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	7.039556894889103
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCC[NH+]2CCN(CC2)Cc3ccccc3
Canonical_SMILES	O=C(c1ccccc1)NCC[NH+]1CCN(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)/p+1/fC20H26N3O/h21-22H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.4725,6.5074,0;.8674,-4.508,0;-3.4886,6.6858,0;-4.8155,5.5681,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-2.8409,5.9171,0;-4.1679,4.7993,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.1773,4.9699,0;.8674,-2.4976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-4.7947,6.8898,0;.8674,-5.008,0;-3.3191,7.1563,0;-5.3079,5.481,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-2.349,6.0063,0;-4.3394,4.3296,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL101927_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101927_p7.sdf