CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199646_p7 (2542632)

Formula C₁₇H₂₈N₃O₂

MW 306.43

InChIKey URMKESUKCFNBIK-LEBCDYNVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.5129

PSA 60

MR 97.8976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.20368

PM7_Total_Energy_ev -3609.29898

PM7_Electronic_Energy_ev -27335.19776

PM7_Dipole_Debye 19.0339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.315

PM7_LUMO_Energy_ev -3.608

PM7_COSMO_Area_square_ang 359.24

PM7_COSMO_Volue_cubic_ang 399.57

PM7_Electron_Affinity_ev 3.608

PM7_Ionization_Energy_ev 10.315

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -6.9615

PM7_Electronigativity_ev 6.9615

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 7.225657111972566

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

SMILES c1cc(ccc1C(=O)OCCN2CC[NH+](CC2)C(C)(C)C)N

Canonical_SMILES O=C(c1ccc(cc1)N)OCCN1CC[NH+](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/p+1/fC17H28N3O2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9043,3.6158,0;.5047,3.4953,0;-1.0249,2.2067,0;.8674,-1.4976,0;.8674,-2.4976,0;-.2601,2.851,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;-.7027,1.8243,0;-1.347,2.5891,0;-1.4073,1.8846,0;.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;1.1895,1.895,0;

Duplicates CHEMBL5199646_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.sdf

Formula	C₁₇H₂₈N₃O₂
MW	306.43
InChIKey	URMKESUKCFNBIK-LEBCDYNVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.5129
PSA	60
MR	97.8976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.20368
PM7_Total_Energy_ev	-3609.29898
PM7_Electronic_Energy_ev	-27335.19776
PM7_Dipole_Debye	19.0339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.315
PM7_LUMO_Energy_ev	-3.608
PM7_COSMO_Area_square_ang	359.24
PM7_COSMO_Volue_cubic_ang	399.57
PM7_Electron_Affinity_ev	3.608
PM7_Ionization_Energy_ev	10.315
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-6.9615
PM7_Electronigativity_ev	6.9615
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	7.225657111972566
OPENEYE_Name	2-(4-~{tert}-butylpiperazin-4-ium-1-yl)ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2CC[NH+](CC2)C(C)(C)C)N
Canonical_SMILES	O=C(c1ccc(cc1)N)OCCN1CC[NH+](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/p+1/fC17H28N3O2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9043,3.6158,0;.5047,3.4953,0;-1.0249,2.2067,0;.8674,-1.4976,0;.8674,-2.4976,0;-.2601,2.851,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;-.7027,1.8243,0;-1.347,2.5891,0;-1.4073,1.8846,0;.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;1.1895,1.895,0;
Duplicates	CHEMBL5199646_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.sdf