CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5206_p0 (2215)

Formula C₁₇H₁₉N₃O₂

MW 297.36

InChIKey NVVRHNPFZRQLSF-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.2992

PSA 84.22

MR 87.6083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.6923

PM7_Total_Energy_ev -3494.21052

PM7_Electronic_Energy_ev -24741.63305

PM7_Dipole_Debye 2.15737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 333.97

PM7_COSMO_Volue_cubic_ang 364.2

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.7955710124044604

OPENEYE_Name 4-[(2-aminoacetyl)amino]-~{N}-(2,6-dimethylphenyl)benzamide

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)CN)C

Canonical_SMILES NCC(=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)/f/h19-20H

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)

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:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.1651,11.0208,0;-1.299,11.0208,0;.433,4.0104,0;-.433,8.5208,0;

Duplicates ChEBI5206_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.sdf

Formula	C₁₇H₁₉N₃O₂
MW	297.36
InChIKey	NVVRHNPFZRQLSF-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.2992
PSA	84.22
MR	87.6083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.6923
PM7_Total_Energy_ev	-3494.21052
PM7_Electronic_Energy_ev	-24741.63305
PM7_Dipole_Debye	2.15737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	333.97
PM7_COSMO_Volue_cubic_ang	364.2
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.7955710124044604
OPENEYE_Name	4-[(2-aminoacetyl)amino]-~{N}-(2,6-dimethylphenyl)benzamide
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)CN)C
Canonical_SMILES	NCC(=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)/f/h19-20H
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)
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:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.1651,11.0208,0;-1.299,11.0208,0;.433,4.0104,0;-.433,8.5208,0;
Duplicates	ChEBI5206_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5206_p0.sdf