CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197286_s0_p0_t0 (2540148)

Formula C₁₉H₁₉N₃O₅

MW 369.38

InChIKey ZJLQDXDHEZJXAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 3.8509

PSA 128.42

MR 104.023

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.75501

PM7_Total_Energy_ev -4619.39265

PM7_Electronic_Energy_ev -33718.50426

PM7_Dipole_Debye 3.35123

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 377.56

PM7_COSMO_Volue_cubic_ang 428.21

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.783

PM7_Electronigativity_ev 5.783

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 3.8968875553484037

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

SMILES c1cc(ccc1CC2C(=O)C(CNC2)Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C1[C@H](CNC[C@H]1Cc1ccc(cc1)[N](=O)O)Cc1ccc(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

InChI_3D 1S/C19H21N3O5/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,(H,24,25)(H,26,27)/t15-,16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,18,19,14,15,9,10,16,17,11,12,13,20,21,22,25,23,26,24,27/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)/CRV:21.5,22.5/rA:46cCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s13s14;s13s15;s9s16;s10s17;s14s15;s11;s12;s21;s22;d13;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;/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;0,2.0104,0;-2.8272,-4.9193,0;2.8272,-4.9193,0;-2.1829,-5.6841,0;3.8117,-5.0949,0;0,-1,0;-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;0,2.5104,0;

Duplicates CHEMBL5197286_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.sdf

Formula	C₁₉H₁₉N₃O₅
MW	369.38
InChIKey	ZJLQDXDHEZJXAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	3.8509
PSA	128.42
MR	104.023
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.75501
PM7_Total_Energy_ev	-4619.39265
PM7_Electronic_Energy_ev	-33718.50426
PM7_Dipole_Debye	3.35123
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	377.56
PM7_COSMO_Volue_cubic_ang	428.21
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.783
PM7_Electronigativity_ev	5.783
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	3.8968875553484037
OPENEYE_Name	(3~{R},5~{S})-3,5-bis[(4-nitrophenyl)methyl]piperidin-4-one
SMILES	c1cc(ccc1CC2C(=O)C(CNC2)Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C1[C@H](CNC[C@H]1Cc1ccc(cc1)[N](=O)O)Cc1ccc(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
InChI_3D	1S/C19H21N3O5/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,(H,24,25)(H,26,27)/t15-,16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,18,19,14,15,9,10,16,17,11,12,13,20,21,22,25,23,26,24,27/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)/CRV:21.5,22.5/rA:46cCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s13s14;s13s15;s9s16;s10s17;s14s15;s11;s12;s21;s22;d13;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;/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;0,2.0104,0;-2.8272,-4.9193,0;2.8272,-4.9193,0;-2.1829,-5.6841,0;3.8117,-5.0949,0;0,-1,0;-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;0,2.5104,0;
Duplicates	CHEMBL5197286_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197286_s0_p0_t0.sdf