CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191855_s0_t0 (2534196)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey CGGSMFSTJMQAKY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8758

PSA 59.05

MR 94.0254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.25339

PM7_Total_Energy_ev -3736.81304

PM7_Electronic_Energy_ev -27539.85336

PM7_Dipole_Debye 3.17195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 363.67

PM7_COSMO_Volue_cubic_ang 397.85

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.7951154981549817

OPENEYE_Name (2~{R})-2-ethoxy-2-phenyl-~{N}-(1-phenylpyrazol-1-ium-2-id-3-yl)acetamide

SMILES c1ccc(cc1)C(C(=O)Nc2cc[n+]([n-]2)c3ccccc3)OCC

Canonical_SMILES CCO[C@@H](C(=O)Nc1ccn([nH]1)c1ccccc1)c1ccccc1

InChI 1/C19H19N3O2/c1-2-24-18(15-9-5-3-6-10-15)19(23)20-17-13-14-22(21-17)16-11-7-4-8-12-16/h3-14,18H,2H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H20N3O2/c1-2-24-18(15-9-5-3-6-10-15)19(23)20-17-13-14-22(21-17)16-11-7-4-8-12-16/h3-14,18,21H,2H2,1H3,(H,20,23)/t18-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,22,20,21,23,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/CRV:22.5/rA:43cCCCCCCCCCCCCCCCCCCCN-N+NOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;;;s17;s13s16;s15;d12s14s20;s15s16;d16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s19;s22;/rC:-5.2806,3.4762,0;4.1777,1.8781,0;-5.0751,2.4975,0;-4.5397,4.1478,0;3.9712,.8996,0;3.4374,2.5504,0;-4.119,2.1873,0;-3.5835,3.8376,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-3.3684,2.8557,0;2.2648,1.2595,0;-.3065,.9518,0;-1.466,2.2385,0;-3.3431,-.3064,0;-3.0344,.6447,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.7258,1.5959,0;-5.7562,3.6305,0;4.6534,2.0319,0;-5.4471,2.1633,0;-4.6445,4.6367,0;4.3428,.565,0;3.5427,3.0392,0;-4.0163,1.6979,0;-3.2131,4.1734,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.8187,-.1521,0;-2.8675,-.4608,0;-3.4974,-.782,0;-2.5588,.4904,0;-3.51,.7991,0;-2.2629,3.0227,0;-1.6291,.9257,0;

Duplicates CHEMBL5191855_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	CGGSMFSTJMQAKY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8758
PSA	59.05
MR	94.0254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.25339
PM7_Total_Energy_ev	-3736.81304
PM7_Electronic_Energy_ev	-27539.85336
PM7_Dipole_Debye	3.17195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	363.67
PM7_COSMO_Volue_cubic_ang	397.85
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.7951154981549817
OPENEYE_Name	(2~{R})-2-ethoxy-2-phenyl-~{N}-(1-phenylpyrazol-1-ium-2-id-3-yl)acetamide
SMILES	c1ccc(cc1)C(C(=O)Nc2cc[n+]([n-]2)c3ccccc3)OCC
Canonical_SMILES	CCO[C@@H](C(=O)Nc1ccn([nH]1)c1ccccc1)c1ccccc1
InChI	1/C19H19N3O2/c1-2-24-18(15-9-5-3-6-10-15)19(23)20-17-13-14-22(21-17)16-11-7-4-8-12-16/h3-14,18H,2H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H20N3O2/c1-2-24-18(15-9-5-3-6-10-15)19(23)20-17-13-14-22(21-17)16-11-7-4-8-12-16/h3-14,18,21H,2H2,1H3,(H,20,23)/t18-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,22,20,21,23,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/CRV:22.5/rA:43cCCCCCCCCCCCCCCCCCCCN-N+NOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;;;s17;s13s16;s15;d12s14s20;s15s16;d16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s19;s22;/rC:-5.2806,3.4762,0;4.1777,1.8781,0;-5.0751,2.4975,0;-4.5397,4.1478,0;3.9712,.8996,0;3.4374,2.5504,0;-4.119,2.1873,0;-3.5835,3.8376,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-3.3684,2.8557,0;2.2648,1.2595,0;-.3065,.9518,0;-1.466,2.2385,0;-3.3431,-.3064,0;-3.0344,.6447,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.7258,1.5959,0;-5.7562,3.6305,0;4.6534,2.0319,0;-5.4471,2.1633,0;-4.6445,4.6367,0;4.3428,.565,0;3.5427,3.0392,0;-4.0163,1.6979,0;-3.2131,4.1734,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.8187,-.1521,0;-2.8675,-.4608,0;-3.4974,-.782,0;-2.5588,.4904,0;-3.51,.7991,0;-2.2629,3.0227,0;-1.6291,.9257,0;
Duplicates	CHEMBL5191855_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191855_s0_t0.sdf