CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199646_p0 (2542631)

Formula C₁₇H₂₇N₃O₂

MW 305.42

InChIKey URMKESUKCFNBIK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.2987

PSA 58.8

MR 96.9349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.60767

PM7_Total_Energy_ev -3601.82616

PM7_Electronic_Energy_ev -26942.07495

PM7_Dipole_Debye 3.76688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 357.04

PM7_COSMO_Volue_cubic_ang 394.62

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.227636494944632

OPENEYE_Name 2-(4-~{tert}-butylpiperazin-1-yl)ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN2CCN(CC2)C(C)(C)C)N

Canonical_SMILES O=C(c1ccc(cc1)N)OCCN1CCN(CC1)C(C)(C)C

InChI 1/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3

InChI_3D 1S/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,8,9,10,11,15,16,5,6,7,17,20,18,19,21,22/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;;;;s15;s12s13s14;s8s9s15;s10s11s17;s6;d7;s7s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s20;s20;/rC:2.6009,-5.4951,0;.8659,-5.4951,0;2.6009,-6.5003,0;.8659,-6.5003,0;1.7334,-4.9976,0;1.7334,-7.008,0;1.7334,-3.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.2626,0;1.8674,3.2626,0;-.1326,3.2626,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;2.5994,-3.4976,0;.8674,-3.4976,0;3.0336,-5.2445,0;.4333,-5.2445,0;3.0347,-6.749,0;.4322,-6.749,0;-.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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;-.1326,2.7626,0;-.1326,3.7626,0;-.6326,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;2.1664,-8.258,0;1.3004,-8.258,0;

Duplicates CHEMBL5199646_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.sdf

Formula	C₁₇H₂₇N₃O₂
MW	305.42
InChIKey	URMKESUKCFNBIK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.2987
PSA	58.8
MR	96.9349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.60767
PM7_Total_Energy_ev	-3601.82616
PM7_Electronic_Energy_ev	-26942.07495
PM7_Dipole_Debye	3.76688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	357.04
PM7_COSMO_Volue_cubic_ang	394.62
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.227636494944632
OPENEYE_Name	2-(4-~{tert}-butylpiperazin-1-yl)ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2CCN(CC2)C(C)(C)C)N
Canonical_SMILES	O=C(c1ccc(cc1)N)OCCN1CCN(CC1)C(C)(C)C
InChI	1/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3
InChI_3D	1S/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,8,9,10,11,15,16,5,6,7,17,20,18,19,21,22/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;;;;s15;s12s13s14;s8s9s15;s10s11s17;s6;d7;s7s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s20;s20;/rC:2.6009,-5.4951,0;.8659,-5.4951,0;2.6009,-6.5003,0;.8659,-6.5003,0;1.7334,-4.9976,0;1.7334,-7.008,0;1.7334,-3.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.2626,0;1.8674,3.2626,0;-.1326,3.2626,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;2.5994,-3.4976,0;.8674,-3.4976,0;3.0336,-5.2445,0;.4333,-5.2445,0;3.0347,-6.749,0;.4322,-6.749,0;-.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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;-.1326,2.7626,0;-.1326,3.7626,0;-.6326,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;2.1664,-8.258,0;1.3004,-8.258,0;
Duplicates	CHEMBL5199646_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p0.sdf