CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104591_p7 (4771)

Formula C₁₅H₂₄N₃O₂

MW 278.37

InChIKey TYRMMHGVTGJEGA-XAMDEREFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.5613

PSA 46.01

MR 87.5794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.0784

PM7_Total_Energy_ev -3308.98005

PM7_Electronic_Energy_ev -25062.6504

PM7_Dipole_Debye 10.55251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.898

PM7_LUMO_Energy_ev -3.45

PM7_COSMO_Area_square_ang 314.88

PM7_COSMO_Volue_cubic_ang 355.81

PM7_Electron_Affinity_ev 3.45

PM7_Ionization_Energy_ev 10.898

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -7.174

PM7_Electronigativity_ev 7.174

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 6.910080021482277

OPENEYE_Name ~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]acetamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)C)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCNC(=O)C

InChI 1/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/p+1/fC15H24N3O2/h16-17H/q+1

InChI_3D 1S/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/p+1

AuxInfo 1/1/N:12,13,1,2,3,4,15,14,10,11,8,9,7,5,6,18,17,16,19,20/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;;;s14;s5s8s9;s10s11s14;s7s15;d7;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s17;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1773,4.9699,0;-1.7366,-2.0027,0;-.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;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-2.7949,5.292,0;-3.5597,4.6477,0;-3.4994,5.3523,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.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 CHEMBL104591_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.sdf

Formula	C₁₅H₂₄N₃O₂
MW	278.37
InChIKey	TYRMMHGVTGJEGA-XAMDEREFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.5613
PSA	46.01
MR	87.5794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.0784
PM7_Total_Energy_ev	-3308.98005
PM7_Electronic_Energy_ev	-25062.6504
PM7_Dipole_Debye	10.55251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.898
PM7_LUMO_Energy_ev	-3.45
PM7_COSMO_Area_square_ang	314.88
PM7_COSMO_Volue_cubic_ang	355.81
PM7_Electron_Affinity_ev	3.45
PM7_Ionization_Energy_ev	10.898
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-7.174
PM7_Electronigativity_ev	7.174
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	6.910080021482277
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]acetamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)C)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCNC(=O)C
InChI	1/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/p+1/fC15H24N3O2/h16-17H/q+1
InChI_3D	1S/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/p+1
AuxInfo	1/1/N:12,13,1,2,3,4,15,14,10,11,8,9,7,5,6,18,17,16,19,20/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;;;s14;s5s8s9;s10s11s14;s7s15;d7;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s17;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1773,4.9699,0;-1.7366,-2.0027,0;-.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;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-2.7949,5.292,0;-3.5597,4.6477,0;-3.4994,5.3523,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.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	CHEMBL104591_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p7.sdf