CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5206_p7 (2216)

Formula C₁₇H₂₀N₃O₂

MW 298.36

InChIKey NVVRHNPFZRQLSF-DXEQXRPENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.8821

PSA 85.84

MR 88.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.85998

PM7_Total_Energy_ev -3500.7479

PM7_Electronic_Energy_ev -25026.64524

PM7_Dipole_Debye 34.25945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.32

PM7_LUMO_Energy_ev -4.401

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 365.59

PM7_Electron_Affinity_ev 4.401

PM7_Ionization_Energy_ev 10.32

PM7_Energy_Gap_ev 5.919

PM7_Global_Hardness_ev 2.9595

PM7_Global_Softness_ev 0.33789491468153404

PM7_Chemical_Potential_ev -7.3605

PM7_Electronigativity_ev 7.3605

PM7_Back_Donation_Energy_ev -0.739875

PM7_Electrophilicity_ev 9.153059680689305

OPENEYE_Name [2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C[NH3+])C

Canonical_SMILES [NH3+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C

InChI 1/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)/p+1/fC17H20N3O2/h18-20H/q+1

InChI_3D 1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)/p+1

AuxInfo 1/1/N:15,16,1,4,5,2,3,6,7,17,9,10,8,11,14,12,13,18,20,19,22,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;s14;s17;s12s13;s11s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s18;/rC:;-1.7335,5.7579,0;.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.7631,0;.0015,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7321,9.7708,0;-1.7321,10.7708,0;0,3.7604,0;-.866,8.2708,0;-1.7321,3.7604,0;-2.5981,8.2708,0;0,-.5,0;-2.1662,5.5073,0;.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-2.2321,10.7708,0;-1.2321,10.7708,0;.433,4.0104,0;-.433,8.5208,0;-1.7321,11.2708,0;

Duplicates ChEBI5206_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.sdf

Formula	C₁₇H₂₀N₃O₂
MW	298.36
InChIKey	NVVRHNPFZRQLSF-DXEQXRPENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.8821
PSA	85.84
MR	88.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.85998
PM7_Total_Energy_ev	-3500.7479
PM7_Electronic_Energy_ev	-25026.64524
PM7_Dipole_Debye	34.25945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.32
PM7_LUMO_Energy_ev	-4.401
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	365.59
PM7_Electron_Affinity_ev	4.401
PM7_Ionization_Energy_ev	10.32
PM7_Energy_Gap_ev	5.919
PM7_Global_Hardness_ev	2.9595
PM7_Global_Softness_ev	0.33789491468153404
PM7_Chemical_Potential_ev	-7.3605
PM7_Electronigativity_ev	7.3605
PM7_Back_Donation_Energy_ev	-0.739875
PM7_Electrophilicity_ev	9.153059680689305
OPENEYE_Name	[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C[NH3+])C
Canonical_SMILES	[NH3+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
InChI	1/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)/p+1/fC17H20N3O2/h18-20H/q+1
InChI_3D	1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)/p+1
AuxInfo	1/1/N:15,16,1,4,5,2,3,6,7,17,9,10,8,11,14,12,13,18,20,19,22,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;s14;s17;s12s13;s11s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s18;/rC:;-1.7335,5.7579,0;.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.7631,0;.0015,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7321,9.7708,0;-1.7321,10.7708,0;0,3.7604,0;-.866,8.2708,0;-1.7321,3.7604,0;-2.5981,8.2708,0;0,-.5,0;-2.1662,5.5073,0;.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-2.2321,10.7708,0;-1.2321,10.7708,0;.433,4.0104,0;-.433,8.5208,0;-1.7321,11.2708,0;
Duplicates	ChEBI5206_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p7.sdf