CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197286_s0_p0_t1 (2540149)

Formula C₁₉H₂₀N₃O₅

MW 370.38

InChIKey ZJLQDXDHEZJXAN-YONPQTRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.2823

PSA 125.32

MR 108.146

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.04481

PM7_Total_Energy_ev -4625.5626

PM7_Electronic_Energy_ev -34203.32419

PM7_Dipole_Debye 6.01338

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.173

PM7_LUMO_Energy_ev -4.611

PM7_COSMO_Area_square_ang 379.25

PM7_COSMO_Volue_cubic_ang 430.85

PM7_Electron_Affinity_ev 4.611

PM7_Ionization_Energy_ev 13.173

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -8.892

PM7_Electronigativity_ev 8.892

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 9.234718990889979

OPENEYE_Name (3~{R},5~{S})-3,5-bis[(4-nitrophenyl)methyl]piperidin-1-ium-4-one

SMILES c1cc(ccc1CC2C(=O)C(C[NH2+]C2)Cc3ccc(cc3)N(=O)=O)N(=O)=O

Canonical_SMILES O=C1[C@H](Cc2ccc(cc2)N(=O)=O)C[NH2+]C[C@@H]1Cc1ccc(cc1)N(=O)=O

InChI 1/C19H19N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-8,15-16,20H,9-12H2/p+1/fC19H20N3O5/h20H/q+1

InChI_3D 1S/C19H19N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-8,15-16,20H,9-12H2/p+1/t15-,16+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,14,15,9,10,16,17,11,12,13,22,20,21,23,24,25,26,27/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25,26,27)/F:m/E:m/CRV:21.5,22.5/rA:47cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s13s14;s13s15;s9s16;s10s17;s11;s12;s14s15;d13;d20;d20;d21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;/rC:-1.1565,-2.8514,0;-2.7881,-2.2612,0;2.7881,-2.2612,0;1.1566,-2.8514,0;-1.4985,-3.7967,0;-3.13,-3.2064,0;3.13,-3.2064,0;1.4985,-3.7967,0;-1.8031,-2.0885,0;1.8031,-2.0885,0;-2.487,-3.979,0;2.487,-3.979,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;-2.8272,-4.9193,0;2.8272,-4.9193,0;0,2.0104,0;0,-1,0;-2.1829,-5.6841,0;-3.8117,-5.0949,0;3.8117,-5.0949,0;2.1829,-5.6841,0;-.6644,-2.7629,0;-3.1096,-1.8783,0;3.1096,-1.8783,0;.6644,-2.7629,0;-1.1753,-4.1781,0;-3.6225,-3.2927,0;3.6225,-3.2927,0;1.1753,-4.1781,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.36,.5838,0;-1.933,-.978,0;-.9927,-1.3182,0;.9927,-1.3182,0;1.933,-.978,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5197286_s0_p0_t1;CHEMBL5197286_s0_p7_t0;CHEMBL5197286_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.sdf

Formula	C₁₉H₂₀N₃O₅
MW	370.38
InChIKey	ZJLQDXDHEZJXAN-YONPQTRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.2823
PSA	125.32
MR	108.146
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.04481
PM7_Total_Energy_ev	-4625.5626
PM7_Electronic_Energy_ev	-34203.32419
PM7_Dipole_Debye	6.01338
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.173
PM7_LUMO_Energy_ev	-4.611
PM7_COSMO_Area_square_ang	379.25
PM7_COSMO_Volue_cubic_ang	430.85
PM7_Electron_Affinity_ev	4.611
PM7_Ionization_Energy_ev	13.173
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-8.892
PM7_Electronigativity_ev	8.892
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	9.234718990889979
OPENEYE_Name	(3~{R},5~{S})-3,5-bis[(4-nitrophenyl)methyl]piperidin-1-ium-4-one
SMILES	c1cc(ccc1CC2C(=O)C(C[NH2+]C2)Cc3ccc(cc3)N(=O)=O)N(=O)=O
Canonical_SMILES	O=C1[C@H](Cc2ccc(cc2)N(=O)=O)C[NH2+]C[C@@H]1Cc1ccc(cc1)N(=O)=O
InChI	1/C19H19N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-8,15-16,20H,9-12H2/p+1/fC19H20N3O5/h20H/q+1
InChI_3D	1S/C19H19N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-8,15-16,20H,9-12H2/p+1/t15-,16+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,14,15,9,10,16,17,11,12,13,22,20,21,23,24,25,26,27/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25,26,27)/F:m/E:m/CRV:21.5,22.5/rA:47cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s13s14;s13s15;s9s16;s10s17;s11;s12;s14s15;d13;d20;d20;d21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;/rC:-1.1565,-2.8514,0;-2.7881,-2.2612,0;2.7881,-2.2612,0;1.1566,-2.8514,0;-1.4985,-3.7967,0;-3.13,-3.2064,0;3.13,-3.2064,0;1.4985,-3.7967,0;-1.8031,-2.0885,0;1.8031,-2.0885,0;-2.487,-3.979,0;2.487,-3.979,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;-2.8272,-4.9193,0;2.8272,-4.9193,0;0,2.0104,0;0,-1,0;-2.1829,-5.6841,0;-3.8117,-5.0949,0;3.8117,-5.0949,0;2.1829,-5.6841,0;-.6644,-2.7629,0;-3.1096,-1.8783,0;3.1096,-1.8783,0;.6644,-2.7629,0;-1.1753,-4.1781,0;-3.6225,-3.2927,0;3.6225,-3.2927,0;1.1753,-4.1781,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.36,.5838,0;-1.933,-.978,0;-.9927,-1.3182,0;.9927,-1.3182,0;1.933,-.978,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5197286_s0_p0_t1;CHEMBL5197286_s0_p7_t0;CHEMBL5197286_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t1.sdf